6-(4-methoxypiperidin-1-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 766740
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(c2ncc(C(=O)NCCC3N(C)CCCC3)cc2)CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)c1ccc(cn1)C(=O)NCCC1CCCCN1C
• InChI: InChI=1S/C20H32N4O2/c1-23-12-4-3-5-17(23)8-11-21-20(25)16-6-7-19(22-15-16)24-13-9-18(26-2)10-14-24/h6-7,15,17-18H,3-5,8-14H2,1-2H3,(H,21,25)
• InChIKey: IXFIWMOMZIEDPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxypiperidin-1-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(4-methoxypiperidin-1-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-(4-methoxy-1-piperidinyl)-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.615105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8845232
• LogD (pH = 7.4): -0.31414482
• Log P: 1.4823147
• 摩尔折射率: 105.7905 cm^3
• 极化性: 39.94599 Å^3
• 极化表面积: 57.7 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: 2.17
• LOG S: -4.1
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5