N-butyl-1-(furan-2-ylmethyl)-5-(2-methylpiperidine-1-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 453251
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(C(=O)N2C(C)CCCC2)c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)N1CCCCC1C
• InChI: InChI=1S/C22H29N3O4/c1-3-4-10-23-21(27)18-14-24(13-17-9-7-12-29-17)15-19(20(18)26)22(28)25-11-6-5-8-16(25)2/h7,9,12,14-16H,3-6,8,10-11,13H2,1-2H3,(H,23,27)
• InChIKey: ATPVFNHPDKOPSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-(furan-2-ylmethyl)-5-(2-methylpiperidine-1-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-butyl-1-(furan-2-ylmethyl)-5-(2-methylpiperidine-1-carbonyl)-4-oxopyridine-3-carboxamide
• 别名: N-butyl-1-(2-furylmethyl)-5-[(2-methyl-1-piperidinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.054831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2639875
• LogD (pH = 7.4): 2.2639887
• Log P: 2.2639887
• 摩尔折射率: 110.8321 cm^3
• 极化性: 42.04969 Å^3
• 极化表面积: 82.86 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: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -5.19
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 5