methyl 4-{4-[2-(tert-butylcarbamoyl)-4-chlorophenoxy]piperidin-1-yl}pentanoate

• ChemBase编号: 720978
• 分子式: C22H33ClN2O4
• 平均质量: 424.96142
• 单一同位素质量: 424.21288523
• SMILES: c1(C(=O)NC(C)(C)C)c(OC2CCN(CC2)C(CCC(=O)OC)C)ccc(c1)Cl
• Canonical SMILES: COC(=O)CCC(N1CCC(CC1)Oc1ccc(cc1C(=O)NC(C)(C)C)Cl)C
• InChI: InChI=1S/C22H33ClN2O4/c1-15(6-9-20(26)28-5)25-12-10-17(11-13-25)29-19-8-7-16(23)14-18(19)21(27)24-22(2,3)4/h7-8,14-15,17H,6,9-13H2,1-5H3,(H,24,27)
• InChIKey: STYYZSGGFZPSHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[2-(tert-butylcarbamoyl)-4-chlorophenoxy]piperidin-1-yl}pentanoate
• IUPAC传统名: methyl 4-{4-[2-(tert-butylcarbamoyl)-4-chlorophenoxy]piperidin-1-yl}pentanoate
• 别名: methyl 4-(4-{2-[(tert-butylamino)carbonyl]-4-chlorophenoxy}-1-piperidinyl)pentanoate

理论计算性质

JChem

• Acid pKa: 13.9366455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38256678
• LogD (pH = 7.4): 2.1512012
• Log P: 3.1408277
• 摩尔折射率: 115.2847 cm^3
• 极化性: 44.908195 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.25
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8