N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 646177
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: C(=O)(N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)N1CCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)N1CCCC1
• InChI: InChI=1S/C23H36N4O/c28-23(25-13-4-5-14-25)27(17-20-8-6-12-24-16-20)19-21-9-7-15-26(18-21)22-10-2-1-3-11-22/h6,8,12,16,21-22H,1-5,7,9-11,13-15,17-19H2
• InChIKey: JEEODYPTEKIVRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
• 别名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7520264
• LogD (pH = 7.4): 0.23104082
• Log P: 2.7717028
• 摩尔折射率: 113.9106 cm^3
• 极化性: 44.262478 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 3.8
• LOG S: -3.95
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5