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

• ChemBase编号: 688984
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(N(CC(=C)C)C)cc1
• Canonical SMILES: CC(=C)CN(c1ccc(cn1)C(=O)NCCC1CCCCN1C)C
• InChI: InChI=1S/C19H30N4O/c1-15(2)14-23(4)18-9-8-16(13-21-18)19(24)20-11-10-17-7-5-6-12-22(17)3/h8-9,13,17H,1,5-7,10-12,14H2,2-4H3,(H,20,24)
• InChIKey: ZFZZEYARURHIHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.613618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86975676
• LogD (pH = 7.4): 0.69936603
• Log P: 2.4957397
• 摩尔折射率: 100.7597 cm^3
• 极化性: 37.900505 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 3.8
• LOG S: -3.95
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7