6-(dimethylamino)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 490357
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(c1cnc(N(C)C)cc1)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C20H27N5O/c1-24(2)19-9-8-17(14-22-19)20(26)23-15-18(16-7-6-10-21-13-16)25-11-4-3-5-12-25/h6-10,13-14,18H,3-5,11-12,15H2,1-2H3,(H,23,26)
• InChIKey: YTMGXKQOLFYKQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.601683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17797606
• LogD (pH = 7.4): 1.5577589
• Log P: 1.9679695
• 摩尔折射率: 104.9053 cm^3
• 极化性: 39.464817 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.94
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6