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

• ChemBase编号: 663186
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(c2ncc(C(=O)NCCC3N(C)CCCC3)cc2)CCC(CC1)CCO
• Canonical SMILES: OCCC1CCN(CC1)c1ccc(cn1)C(=O)NCCC1CCCCN1C
• InChI: InChI=1S/C21H34N4O2/c1-24-12-3-2-4-19(24)7-11-22-21(27)18-5-6-20(23-16-18)25-13-8-17(9-14-25)10-15-26/h5-6,16-17,19,26H,2-4,7-15H2,1H3,(H,22,27)
• InChIKey: KDVZLMOLQYPSDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.61544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7007169
• LogD (pH = 7.4): -0.1300749
• Log P: 1.6664039
• 摩尔折射率: 110.5353 cm^3
• 极化性: 41.71417 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.43
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7