N-({1-[(3-cyanophenyl)methyl]piperidin-3-yl}methyl)cyclohexanecarboxamide

• ChemBase编号: 775262
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(Cc2cc(C#N)ccc2)CC(CNC(=O)C2CCCCC2)CCC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCC(C1)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C21H29N3O/c22-13-17-6-4-7-18(12-17)15-24-11-5-8-19(16-24)14-23-21(25)20-9-2-1-3-10-20/h4,6-7,12,19-20H,1-3,5,8-11,14-16H2,(H,23,25)
• InChIKey: CIFDVWJLJHVNKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-cyanophenyl)methyl]piperidin-3-yl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-({1-[(3-cyanophenyl)methyl]piperidin-3-yl}methyl)cyclohexanecarboxamide
• 别名: N-{[1-(3-cyanobenzyl)piperidin-3-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.310675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68187696
• LogD (pH = 7.4): 2.4525044
• Log P: 3.4164228
• 摩尔折射率: 101.0693 cm^3
• 极化性: 39.222313 Å^3
• 极化表面积: 56.13 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: 2.7
• LOG S: -4.25
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 5