1-cyclopentyl-N-ethyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 747495
• 分子式: C25H31FN4O3
• 平均质量: 454.5370432
• 单一同位素质量: 454.23801909
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)F)C1CCCC1
• InChI: InChI=1S/C25H31FN4O3/c1-2-27-24(32)21-16-30(20-8-3-4-9-20)17-22(23(21)31)25(33)29-12-10-28(11-13-29)15-18-6-5-7-19(26)14-18/h5-7,14,16-17,20H,2-4,8-13,15H2,1H3,(H,27,32)
• InChIKey: MYXYZOZDQBFOQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-ethyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-ethyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-oxopyridine-3-carboxamide
• 别名: 1-cyclopentyl-N-ethyl-5-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.295673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9330167
• LogD (pH = 7.4): 2.3066123
• Log P: 2.3142333
• 摩尔折射率: 125.4351 cm^3
• 极化性: 47.48068 Å^3
• 极化表面积: 72.96 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: 1.61
• LOG S: -4.94
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5