5-(4-benzylpiperazine-1-carbonyl)-1-(butan-2-yl)-N-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 325167
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1occc1)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCC(n1cc(C(=O)N2CCN(CC2)Cc2ccccc2)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C27H32N4O4/c1-3-20(2)31-18-23(26(33)28-16-22-10-7-15-35-22)25(32)24(19-31)27(34)30-13-11-29(12-14-30)17-21-8-5-4-6-9-21/h4-10,15,18-20H,3,11-14,16-17H2,1-2H3,(H,28,33)
• InChIKey: MKMCWUXPPYOQFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-benzylpiperazine-1-carbonyl)-1-(butan-2-yl)-N-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(4-benzylpiperazine-1-carbonyl)-N-(furan-2-ylmethyl)-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 5-[(4-benzyl-1-piperazinyl)carbonyl]-1-sec-butyl-N-(2-furylmethyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.98
• LOG S: -4.34
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.5832021
• LogD (pH = 7.4): 2.4985397
• Log P: 2.5406466
• 摩尔折射率: 134.7518 cm^3
• 极化性: 51.30707 Å^3
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.102939
• 质子受体: 5
• 质子供体: 1