3-methyl-N-{2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]ethyl}pyridine-4-carboxamide

• ChemBase编号: 768673
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(Cc2cnccc2)CC(CCNC(=O)c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(c1ccncc1C)NCCC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C20H26N4O/c1-16-12-22-9-7-19(16)20(25)23-10-6-17-5-3-11-24(14-17)15-18-4-2-8-21-13-18/h2,4,7-9,12-13,17H,3,5-6,10-11,14-15H2,1H3,(H,23,25)
• InChIKey: MEBRJXYGNOAFFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]ethyl}pyridine-4-carboxamide
• IUPAC传统名: 3-methyl-N-{2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]ethyl}pyridine-4-carboxamide
• 别名: 3-methyl-N-{2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]ethyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.540401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.270442
• LogD (pH = 7.4): 0.43800202
• Log P: 1.7820873
• 摩尔折射率: 100.2432 cm^3
• 极化性: 38.25268 Å^3
• 极化表面积: 58.12 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: 1.23
• LOG S: -1.42
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6