N-cycloheptyl-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 678907
• 分子式: C26H41N3O
• 平均质量: 411.62324
• 单一同位素质量: 411.32496295
• SMILES: C(=O)(NC1CCCCCC1)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)NC1CCCCCC1
• InChI: InChI=1S/C26H41N3O/c1-21-8-6-7-9-23(21)20-28-16-14-25(15-17-28)29-18-12-22(13-19-29)26(30)27-24-10-4-2-3-5-11-24/h6-9,22,24-25H,2-5,10-20H2,1H3,(H,27,30)
• InChIKey: GDDDPXUWNLEWHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cycloheptyl-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-cycloheptyl-1'-(2-methylbenzyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.991319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1252259
• LogD (pH = 7.4): 1.3598906
• Log P: 4.1885533
• 摩尔折射率: 125.809 cm^3
• 极化性: 49.187016 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.02
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5