methyl 2-(1,4-diazepan-1-yl)pyridine-4-carboxylate hydrochloride

• ChemBase编号: 267214
• 分子式: C12H18ClN3O2
• 平均质量: 271.74322
• 单一同位素质量: 271.10875451
• SMILES: c1(N2CCCNCC2)cc(C(=O)OC)ccn1.Cl
• Canonical SMILES: COC(=O)c1ccnc(c1)N1CCNCCC1.Cl
• InChI: InChI=1S/C12H17N3O2.ClH/c1-17-12(16)10-3-5-14-11(9-10)15-7-2-4-13-6-8-15;/h3,5,9,13H,2,4,6-8H2,1H3;1H
• InChIKey: BSROCTMOVKNUFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1,4-diazepan-1-yl)pyridine-4-carboxylate hydrochloride
• IUPAC传统名: methyl 2-(1,4-diazepan-1-yl)pyridine-4-carboxylate hydrochloride
• 别名: methyl 2-(1,4-diazepan-1-yl)pyridine-4-carboxylate hydrochloride

登记号

• MDL号: MFCD16040153
• PubChem SID: 164323124
• PubChem CID: 47002960

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1974669
• LogD (pH = 7.4): -1.1519517
• Log P: 0.9855831
• 摩尔折射率: 66.2893 cm^3
• 极化性: 25.00497 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.807

产品相关信息

• 纯度: 95%