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

• ChemBase编号: 676280
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(c1c(nccc1)OC)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: COc1ncccc1C(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C18H22N4O2/c1-24-18-16(8-4-10-20-18)17(23)21-15-7-5-11-22(13-15)12-14-6-2-3-9-19-14/h2-4,6,8-10,15H,5,7,11-13H2,1H3,(H,21,23)
• InChIKey: GLPSVFKWDFCSNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.201868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3566304
• LogD (pH = 7.4): 1.29432
• Log P: 1.3391577
• 摩尔折射率: 91.8167 cm^3
• 极化性: 35.3292 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.2
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4