1-cyclopentyl-4-oxo-N-(prop-2-en-1-yl)-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 702918
• 分子式: C24H30N4O3S
• 平均质量: 454.585
• 单一同位素质量: 454.20386184
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1cccs1)C1CCCC1
• InChI: InChI=1S/C24H30N4O3S/c1-2-9-25-23(30)20-16-28(18-6-3-4-7-18)17-21(22(20)29)24(31)27-12-10-26(11-13-27)15-19-8-5-14-32-19/h2,5,8,14,16-18H,1,3-4,6-7,9-13,15H2,(H,25,30)
• InChIKey: XGQMFUUJKPRISD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.151364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6094109
• LogD (pH = 7.4): 2.4268136
• Log P: 2.4588544
• 摩尔折射率: 126.5227 cm^3
• 极化性: 48.069542 Å^3
• 极化表面积: 72.96 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: 1.36
• LOG S: -4.77
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7