N-butyl-1-cyclohexyl-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 826865
• 分子式: C26H36N4O3S
• 平均质量: 484.65404
• 单一同位素质量: 484.25081203
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1cccs1)C1CCCCC1
• InChI: InChI=1S/C26H36N4O3S/c1-2-3-11-27-25(32)22-18-30(20-8-5-4-6-9-20)19-23(24(22)31)26(33)29-14-12-28(13-15-29)17-21-10-7-16-34-21/h7,10,16,18-20H,2-6,8-9,11-15,17H2,1H3,(H,27,32)
• InChIKey: DZMUOOBDUBQYKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-cyclohexyl-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-butyl-1-cyclohexyl-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
• 别名: N-butyl-1-cyclohexyl-4-oxo-5-{[4-(2-thienylmethyl)-1-piperazinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.40154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6466289
• LogD (pH = 7.4): 3.4640315
• Log P: 3.4960723
• 摩尔折射率: 135.8346 cm^3
• 极化性: 51.98932 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.83
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6