N-[3-(pyridin-3-yl)phenyl]-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 786199
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(=O)(N1CCC(C(=O)N2CCCC2)CC1)Nc1cc(c2cnccc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCC1)Nc1cccc(c1)c1cccnc1
• InChI: InChI=1S/C22H26N4O2/c27-21(25-11-1-2-12-25)17-8-13-26(14-9-17)22(28)24-20-7-3-5-18(15-20)19-6-4-10-23-16-19/h3-7,10,15-17H,1-2,8-9,11-14H2,(H,24,28)
• InChIKey: BJCKKAHICONKQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyridin-3-yl)phenyl]-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-(pyridin-3-yl)phenyl]-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
• 别名: N-(3-pyridin-3-ylphenyl)-4-(pyrrolidin-1-ylcarbonyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.26704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8151025
• LogD (pH = 7.4): 1.8728315
• Log P: 1.8736334
• 摩尔折射率: 109.9089 cm^3
• 极化性: 42.71888 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.5
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3