1-(4-chlorophenyl)-N-({1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 598173
• 分子式: C24H27ClN2O2S
• 平均质量: 443.00138
• 单一同位素质量: 442.14817679
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)CSc2ccccc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C24H27ClN2O2S/c25-20-10-8-19(9-11-20)24(12-13-24)23(29)26-15-18-5-4-14-27(16-18)22(28)17-30-21-6-2-1-3-7-21/h1-3,6-11,18H,4-5,12-17H2,(H,26,29)
• InChIKey: KUZJMXJNRNPZNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-({1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-({1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-({1-[(phenylthio)acetyl]-3-piperidinyl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.823403
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.014363
• LogD (pH = 7.4): 4.014363
• Log P: 4.014363
• 摩尔折射率: 123.0095 cm^3
• 极化性: 47.884632 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.64
• LOG S: -6.08
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7