1-cyclopentyl-N-(3-methylbutyl)-4-oxo-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 856830
• 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(Cc2ccncc2)CC1
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1ccncc1)C1CCCC1)C
• InChI: InChI=1S/C27H37N5O3/c1-20(2)7-12-29-26(34)23-18-32(22-5-3-4-6-22)19-24(25(23)33)27(35)31-15-13-30(14-16-31)17-21-8-10-28-11-9-21/h8-11,18-20,22H,3-7,12-17H2,1-2H3,(H,29,34)
• InChIKey: LUHUIAWNBSSVNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-(3-methylbutyl)-4-oxo-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-(3-methylbutyl)-4-oxo-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
• 别名: 1-cyclopentyl-N-(3-methylbutyl)-4-oxo-5-{[4-(4-pyridinylmethyl)-1-piperazinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.401153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6961198
• LogD (pH = 7.4): 2.1958668
• Log P: 2.207969
• 摩尔折射率: 136.7354 cm^3
• 极化性: 52.42786 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -4.91
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7