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

• ChemBase编号: 703873
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 490.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)N1CCCCC1)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1
• InChI: InChI=1S/C29H38N4O3/c1-22-8-7-9-23(18-22)19-30-14-16-32(17-15-30)29(36)26-21-33(24-10-3-4-11-24)20-25(27(26)34)28(35)31-12-5-2-6-13-31/h7-9,18,20-21,24H,2-6,10-17,19H2,1H3
• InChIKey: VMMUEMXCOCDYRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-5-(piperidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-cyclopentyl-3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-5-(piperidine-1-carbonyl)pyridin-4-one
• 别名: 1-cyclopentyl-3-{[4-(3-methylbenzyl)-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): 2.387922
• LogD (pH = 7.4): 3.3538036
• Log P: 3.4021869
• 摩尔折射率: 142.55 cm^3
• 极化性: 54.35966 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: 1.56
• LOG S: -5.27
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 5