N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-2-(pyridin-3-yl)quinoline-4-carboxamide

• ChemBase编号: 380013
• 分子式: C26H25N5O
• 平均质量: 423.5096
• 单一同位素质量: 423.20591045
• SMILES: c1(C(=O)NC2CN(Cc3ncccc3)CCC2)cc(nc2c1cccc2)c1cnccc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1cccnc1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C26H25N5O/c32-26(29-21-9-6-14-31(18-21)17-20-8-3-4-13-28-20)23-15-25(19-7-5-12-27-16-19)30-24-11-2-1-10-22(23)24/h1-5,7-8,10-13,15-16,21H,6,9,14,17-18H2,(H,29,32)
• InChIKey: HJYVAQATFWRHLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-2-(pyridin-3-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-2-(pyridin-3-yl)quinoline-4-carboxamide
• 别名: 2-(3-pyridinyl)-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.313737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8471315
• LogD (pH = 7.4): 3.013973
• Log P: 3.0931017
• 摩尔折射率: 123.7255 cm^3
• 极化性: 50.460712 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.83
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5