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

• ChemBase编号: 671506
• 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)COC
• Canonical SMILES: COCC1CCN(CC1)c1ccc(cn1)C(=O)NCCC1CCCCN1C
• InChI: InChI=1S/C21H34N4O2/c1-24-12-4-3-5-19(24)8-11-22-21(26)18-6-7-20(23-15-18)25-13-9-17(10-14-25)16-27-2/h6-7,15,17,19H,3-5,8-14,16H2,1-2H3,(H,22,26)
• InChIKey: YJHPBMOIPGBCEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.615435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4242007
• LogD (pH = 7.4): 0.14643697
• Log P: 1.9429154
• 摩尔折射率: 110.6085 cm^3
• 极化性: 41.786552 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.79
• LOG S: -4.67
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6