6-[methyl(piperidin-3-ylmethyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 426414
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(N(CC2CNCCC2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(CC1CCCNC1)C)NCCCc1ccccn1
• InChI: InChI=1S/C21H29N5O/c1-26(16-17-6-4-11-22-14-17)20-10-9-18(15-25-20)21(27)24-13-5-8-19-7-2-3-12-23-19/h2-3,7,9-10,12,15,17,22H,4-6,8,11,13-14,16H2,1H3,(H,24,27)
• InChIKey: GRIZTPOHLYJXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[methyl(piperidin-3-ylmethyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[methyl(piperidin-3-ylmethyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[methyl(piperidin-3-ylmethyl)amino]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.62143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5768815
• LogD (pH = 7.4): -0.8560135
• Log P: 1.7922534
• 摩尔折射率: 108.8818 cm^3
• 极化性: 41.310184 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -2.67
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8