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

• ChemBase编号: 670072
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)NCCC2CN(Cc3ccncc3)CCC2)cc(cnc1)C
• Canonical SMILES: Cc1cncc(c1)C(=O)NCCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C20H26N4O/c1-16-11-19(13-22-12-16)20(25)23-9-6-17-3-2-10-24(14-17)15-18-4-7-21-8-5-18/h4-5,7-8,11-13,17H,2-3,6,9-10,14-15H2,1H3,(H,23,25)
• InChIKey: WNODIDDTMSUCIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethyl}pyridine-3-carboxamide
• IUPAC传统名: 5-methyl-N-{2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethyl}pyridine-3-carboxamide
• 别名: 5-methyl-N-{2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.938224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3385582
• LogD (pH = 7.4): 0.34467235
• Log P: 1.7820873
• 摩尔折射率: 100.2432 cm^3
• 极化性: 38.252235 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: 1.63
• LOG S: -1.76
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6