N-cyclopentyl-1-(3-methylbutyl)-4-oxo-5-[4-(piperidin-1-yl)piperidine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 591681
• 分子式: C27H42N4O3
• 平均质量: 470.64738
• 单一同位素质量: 470.32569122
• SMILES: c1(c(=O)c(C(=O)NC2CCCC2)cn(c1)CCC(C)C)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: CC(CCn1cc(C(=O)N2CCC(CC2)N2CCCCC2)c(=O)c(c1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C27H42N4O3/c1-20(2)10-15-29-18-23(26(33)28-21-8-4-5-9-21)25(32)24(19-29)27(34)31-16-11-22(12-17-31)30-13-6-3-7-14-30/h18-22H,3-17H2,1-2H3,(H,28,33)
• InChIKey: DDHIEYOHUHGPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(3-methylbutyl)-4-oxo-5-[4-(piperidin-1-yl)piperidine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-(3-methylbutyl)-4-oxo-5-[4-(piperidin-1-yl)piperidine-1-carbonyl]pyridine-3-carboxamide
• 别名: 5-(1,4'-bipiperidin-1'-ylcarbonyl)-N-cyclopentyl-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.321732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4476542
• LogD (pH = 7.4): 1.16519
• Log P: 2.731221
• 摩尔折射率: 135.8227 cm^3
• 极化性: 52.21327 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: 1.66
• LOG S: -5.89
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6