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

• ChemBase编号: 420619
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)N1CC(CCC1)C
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C22H29N3O4/c1-3-4-9-23-21(27)18-14-24(13-17-8-6-11-29-17)15-19(20(18)26)22(28)25-10-5-7-16(2)12-25/h6,8,11,14-16H,3-5,7,9-10,12-13H2,1-2H3,(H,23,27)
• InChIKey: DLRBUULDXOUFDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0548315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2123854
• LogD (pH = 7.4): 2.2123864
• Log P: 2.2123864
• 摩尔折射率: 110.8849 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: -5.26
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 5