1-cyclopentyl-3-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-5-(piperidine-1-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 632701
• 分子式: C28H35FN4O3
• 平均质量: 494.6009032
• 单一同位素质量: 494.26931922
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N1CCCCC1)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1
• InChI: InChI=1S/C28H35FN4O3/c29-22-8-6-7-21(17-22)18-30-13-15-32(16-14-30)28(36)25-20-33(23-9-2-3-10-23)19-24(26(25)34)27(35)31-11-4-1-5-12-31/h6-8,17,19-20,23H,1-5,9-16,18H2
• InChIKey: UYKJXSJBWFXRFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-5-(piperidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-cyclopentyl-3-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-5-(piperidine-1-carbonyl)pyridin-4-one
• 别名: 1-cyclopentyl-3-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-5-(1-piperidinylcarbonyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6502504
• LogD (pH = 7.4): 3.0238464
• Log P: 3.0314674
• 摩尔折射率: 137.7252 cm^3
• 极化性: 52.26875 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -5.09
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 5