1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 682735
• 分子式: C23H26F3N3O4
• 平均质量: 465.4654496
• 单一同位素质量: 465.18754099
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(C(F)(F)F)c1occc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C23H26F3N3O4/c24-23(25,26)20(18-9-6-12-33-18)27-21(31)16-13-29(15-7-2-3-8-15)14-17(19(16)30)22(32)28-10-4-1-5-11-28/h6,9,12-15,20H,1-5,7-8,10-11H2,(H,27,31)
• InChIKey: MCQYJTIHSQDLKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 1-cyclopentyl-4-oxo-5-(1-piperidinylcarbonyl)-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.175499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.892998
• LogD (pH = 7.4): 2.8866873
• Log P: 2.8930798
• 摩尔折射率: 114.0732 cm^3
• 极化性: 42.5279 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -6.55
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 5