N-(2,3-dihydro-1H-inden-2-yl)-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 865688
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC1Cc2c(C1)cccc2)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NC1Cc2c(C1)cccc2)C(C)C
• InChI: InChI=1S/C25H31N3O3/c1-16(2)28-14-21(24(30)26-20-12-18-6-4-5-7-19(18)13-20)23(29)22(15-28)25(31)27-10-8-17(3)9-11-27/h4-7,14-17,20H,8-13H2,1-3H3,(H,26,30)
• InChIKey: LLGBKTFOERVSFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1-isopropyl-5-(4-methylpiperidine-1-carbonyl)-4-oxopyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1-isopropyl-5-[(4-methyl-1-piperidinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.169012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.911986
• LogD (pH = 7.4): 2.9119868
• Log P: 2.9119868
• 摩尔折射率: 121.5996 cm^3
• 极化性: 46.27171 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -6.64
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3