6-({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 660594
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C1(CC1)(CN(c1ncc(C(=O)NCCC2N(C)CCCC2)cc1)C)CO
• Canonical SMILES: OCC1(CC1)CN(c1ccc(cn1)C(=O)NCCC1CCCCN1C)C
• InChI: InChI=1S/C20H32N4O2/c1-23-12-4-3-5-17(23)8-11-21-19(26)16-6-7-18(22-13-16)24(2)14-20(15-25)9-10-20/h6-7,13,17,25H,3-5,8-12,14-15H2,1-2H3,(H,21,26)
• InChIKey: KOMOSUKBVXOWPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-[{[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.48839
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.97305
• LogD (pH = 7.4): -0.39782253
• Log P: 1.3989356
• 摩尔折射率: 105.4298 cm^3
• 极化性: 39.87389 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.51
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 8