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

• ChemBase编号: 735301
• 分子式: C26H35ClN2O
• 平均质量: 427.0219
• 单一同位素质量: 426.24379143
• SMILES: C1(CC1)(C(=O)NCC1CN(C2C3CC4CC2CC(C3)C4)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C26H35ClN2O/c27-23-5-3-22(4-6-23)26(7-8-26)25(30)28-15-17-2-1-9-29(16-17)24-20-11-18-10-19(13-20)14-21(24)12-18/h3-6,17-21,24H,1-2,7-16H2,(H,28,30)
• InChIKey: HKMUWVDXRLVARO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 4.971813
• 摩尔折射率: 121.7831 cm^3
• 极化性: 48.109886 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
• Acid pKa: 15.203123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4776661
• LogD (pH = 7.4): 1.8388829

Provided by Chembridge

• Log P: 4.82
• LOG S: -6.0
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1