1-(4-chlorophenyl)-N-{[1-(1,4-dithiepan-6-yl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 751379
• 分子式: C21H29ClN2OS2
• 平均质量: 425.05076
• 单一同位素质量: 424.14098324
• SMILES: C1(CC1)(C(=O)NCC1CN(C2CSCCSC2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C21H29ClN2OS2/c22-18-5-3-17(4-6-18)21(7-8-21)20(25)23-12-16-2-1-9-24(13-16)19-14-26-10-11-27-15-19/h3-6,16,19H,1-2,7-15H2,(H,23,25)
• InChIKey: FOCWQWKASVKLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[1-(1,4-dithiepan-6-yl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[1-(1,4-dithiepan-6-yl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[1-(1,4-dithiepan-6-yl)-3-piperidinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.096215
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.45015565
• LogD (pH = 7.4): 1.9234709
• Log P: 3.74962
• 摩尔折射率: 118.6923 cm^3
• 极化性: 46.482193 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.58
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5