N-(butan-2-yl)-1-cyclopentyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 664947
• 分子式: C27H35FN4O3
• 平均质量: 482.5902032
• 单一同位素质量: 482.26931922
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(CC)C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCC(NC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)F)C1CCCC1)C
• InChI: InChI=1S/C27H35FN4O3/c1-3-19(2)29-26(34)23-17-32(22-9-4-5-10-22)18-24(25(23)33)27(35)31-13-11-30(12-14-31)16-20-7-6-8-21(28)15-20/h6-8,15,17-19,22H,3-5,9-14,16H2,1-2H3,(H,29,34)
• InChIKey: ACEJMMPJGHOFBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-1-cyclopentyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-oxo-N-(sec-butyl)pyridine-3-carboxamide
• 别名: N-(sec-butyl)-1-cyclopentyl-5-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.256801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.872114
• LogD (pH = 7.4): 3.2457097
• Log P: 3.2533307
• 摩尔折射率: 134.3779 cm^3
• 极化性: 51.153595 Å^3
• 极化表面积: 72.96 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -5.58
• 极化表面积: 74.65 Å^2