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

• ChemBase编号: 449676
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C(=O)(c1cnc(cc1)C)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C18H22N4O/c1-14-7-8-15(11-20-14)18(23)21-17-6-4-10-22(13-17)12-16-5-2-3-9-19-16/h2-3,5,7-9,11,17H,4,6,10,12-13H2,1H3,(H,21,23)
• InChIKey: BXQZWPRPVHXFEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.234749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.069327906
• LogD (pH = 7.4): 0.97613555
• Log P: 1.0337416
• 摩尔折射率: 89.6315 cm^3
• 极化性: 34.56768 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.24
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4