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

• ChemBase编号: 736083
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)NCCC2CN(Cc3ncccc3)CCC2)cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)NCCC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H26N4O/c1-16-7-8-18(13-23-16)20(25)22-11-9-17-5-4-12-24(14-17)15-19-6-2-3-10-21-19/h2-3,6-8,10,13,17H,4-5,9,11-12,14-15H2,1H3,(H,22,25)
• InChIKey: JVWPEMGQSLOLMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.1526165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97142804
• LogD (pH = 7.4): 0.8157569
• Log P: 1.481508
• 摩尔折射率: 99.2713 cm^3
• 极化性: 38.25328 Å^3
• 极化表面积: 58.12 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.76
• 极化表面积: 58.12 Å^2