N-[2-(piperidin-1-ylmethyl)phenyl]-2-(pyridin-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 837591
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C(=O)(N1C(c2ncccc2)CCC1)Nc1c(CN2CCCCC2)cccc1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C22H28N4O/c27-22(26-16-8-12-21(26)20-11-4-5-13-23-20)24-19-10-3-2-9-18(19)17-25-14-6-1-7-15-25/h2-5,9-11,13,21H,1,6-8,12,14-17H2,(H,24,27)
• InChIKey: OQIQRIPLGDLIER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-ylmethyl)phenyl]-2-(pyridin-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[2-(piperidin-1-ylmethyl)phenyl]-2-(pyridin-2-yl)pyrrolidine-1-carboxamide
• 别名: N-[2-(piperidin-1-ylmethyl)phenyl]-2-pyridin-2-ylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.900866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51078683
• LogD (pH = 7.4): 2.2890935
• Log P: 3.322552
• 摩尔折射率: 109.2956 cm^3
• 极化性: 41.68231 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.23
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4