N-[2-(1-methylpiperidin-2-yl)ethyl]-6-[(2-methylpropyl)amino]pyridine-3-carboxamide

• ChemBase编号: 685020
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(NCC(C)C)cc1
• Canonical SMILES: CC(CNc1ccc(cn1)C(=O)NCCC1CCCCN1C)C
• InChI: InChI=1S/C18H30N4O/c1-14(2)12-20-17-8-7-15(13-21-17)18(23)19-10-9-16-6-4-5-11-22(16)3/h7-8,13-14,16H,4-6,9-12H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: RRYVFVIBZFVQOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.641559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2748508
• LogD (pH = 7.4): 0.3320032
• Log P: 2.130166
• 摩尔折射率: 96.8244 cm^3
• 极化性: 36.298325 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 3.75
• LOG S: -3.94
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6