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

• ChemBase编号: 725073
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NC2CNCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCCNC1)NCCCc1ccccn1
• InChI: InChI=1S/C19H25N5O/c25-19(22-12-4-6-16-5-1-2-11-21-16)15-8-9-18(23-13-15)24-17-7-3-10-20-14-17/h1-2,5,8-9,11,13,17,20H,3-4,6-7,10,12,14H2,(H,22,25)(H,23,24)
• InChIKey: OTBCIBYQXKYFJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.634387
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1061184
• LogD (pH = 7.4): -0.9392717
• Log P: 1.112233
• 摩尔折射率: 99.707 cm^3
• 极化性: 37.6263 Å^3
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.92
• LOG S: -2.02
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 7