1-(2-chloroethyl)piperidin-4-yl 2,2-diphenylacetate hydrochloride

• ChemBase编号: 131011
• 分子式: C21H25Cl2NO2
• 平均质量: 394.3347
• 单一同位素质量: 393.12623441
• SMILES: c1ccc(cc1)C(c1ccccc1)C(=O)OC1CCN(CC1)CCCl.Cl
• Canonical SMILES: ClCCN1CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1.Cl
• InChI: InChI=1S/C21H24ClNO2.ClH/c22-13-16-23-14-11-19(12-15-23)25-21(24)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18;/h1-10,19-20H,11-16H2;1H
• InChIKey: ZZTCNNZHOWDRPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroethyl)piperidin-4-yl 2,2-diphenylacetate hydrochloride
• IUPAC传统名: 1-(2-chloroethyl)piperidin-4-yl 2,2-diphenylacetate hydrochloride
• 别名: 4-DAMP mustard hydrochloride; 4-Diphenylacetoxy-N-(2-chloroethyl)piperidine hydrochloride

登记号

• CAS号: 130817-71-9
• MDL号: MFCD00153790
• PubChem SID: 24278403; 162225289
• PubChem CID: 11417991

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8583864
• LogD (pH = 7.4): 3.5866938
• Log P: 4.1249743
• 摩尔折射率: 101.5986 cm^3
• 极化性: 39.869724 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: aqueous base: unstable; DMSO: soluble (Solutions must be freshly prepared.)
• 外观: white solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133)

详细说明

Sigma Aldrich - D142

Caution
Hygroscopic
Biochem/physiol Actions
Irreversible muscarinic acetylcholine receptor antagonist with essentially equivalent affinity for M1, M3, M4, and M5 receptors and much lower affinity for M2 receptors.