1-cyclopentyl-N-(3-methylbutyl)-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 666748
• 分子式: C27H37N5O3
• 平均质量: 479.61438
• 单一同位素质量: 479.28964007
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCC(C)C)C(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1cccc(n1)C)C1CCCC1)C
• InChI: InChI=1S/C27H37N5O3/c1-19(2)11-12-28-26(34)22-17-32(21-8-4-5-9-21)18-23(25(22)33)27(35)31-15-13-30(14-16-31)24-10-6-7-20(3)29-24/h6-7,10,17-19,21H,4-5,8-9,11-16H2,1-3H3,(H,28,34)
• InChIKey: FHBWBGAUKDRJDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-(3-methylbutyl)-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-(3-methylbutyl)-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-4-oxopyridine-3-carboxamide
• 别名: 1-cyclopentyl-N-(3-methylbutyl)-5-{[4-(6-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.357719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5899512
• LogD (pH = 7.4): 2.8949804
• Log P: 3.1004438
• 摩尔折射率: 137.5263 cm^3
• 极化性: 51.972958 Å^3
• 极化表面积: 85.85 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: 1.77
• LOG S: -7.75
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6