6-methyl-4-oxo-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 496222
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(=O)cc([nH]c1)C)C(=O)NCc1ccc(CN2CCCC2)cc1
• Canonical SMILES: O=C(c1c[nH]c(cc1=O)C)NCc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C19H23N3O2/c1-14-10-18(23)17(12-20-14)19(24)21-11-15-4-6-16(7-5-15)13-22-8-2-3-9-22/h4-7,10,12H,2-3,8-9,11,13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: RUKWCBPBQNHSBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-4-oxo-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-pyridine-3-carboxamide
• 别名: 6-methyl-4-oxo-N-[4-(pyrrolidin-1-ylmethyl)benzyl]-1,4-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.131993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7983228
• LogD (pH = 7.4): -0.42044488
• Log P: 1.5514683
• 摩尔折射率: 96.925 cm^3
• 极化性: 36.264008 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.17
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5