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

• ChemBase编号: 362326
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C(=O)(c1c(cncc1)C)NCC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccncc1C)NCC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H24N4O/c1-15-11-20-9-7-18(15)19(24)22-12-16-5-4-10-23(13-16)14-17-6-2-3-8-21-17/h2-3,6-9,11,16H,4-5,10,12-14H2,1H3,(H,22,24)
• InChIKey: GJVWPYUVQQOXKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.53606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5766835
• LogD (pH = 7.4): 1.0845664
• Log P: 1.4605473
• 摩尔折射率: 95.0212 cm^3
• 极化性: 36.410553 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -0.97
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5