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

• ChemBase编号: 528487
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(Cc2cc(C#N)ccc2)CC(CNC(=O)C2CCCCC2)CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(C1)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C20H27N3O/c21-12-16-5-4-6-17(11-16)14-23-10-9-18(15-23)13-22-20(24)19-7-2-1-3-8-19/h4-6,11,18-19H,1-3,7-10,13-15H2,(H,22,24)
• InChIKey: QUWDBHLAGIJMTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.262188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14755537
• LogD (pH = 7.4): 1.9080285
• Log P: 2.9718542
• 摩尔折射率: 96.4683 cm^3
• 极化性: 37.378227 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: 2.31
• LOG S: -3.81
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 5