2-(cyclopentylmethyl)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(3-methoxypropyl)-6-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 600235
• 分子式: C27H36FN3O3
• 平均质量: 469.5914432
• 单一同位素质量: 469.27407025
• SMILES: c1(c(n(c(cc1=O)C)CCCOC)CC1CCCC1)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: COCCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C27H36FN3O3/c1-20-18-25(32)26(24(19-21-6-3-4-7-21)31(20)12-5-17-34-2)27(33)30-15-13-29(14-16-30)23-10-8-22(28)9-11-23/h8-11,18,21H,3-7,12-17,19H2,1-2H3
• InChIKey: ULQKFGNYUDZDAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(3-methoxypropyl)-6-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(cyclopentylmethyl)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(3-methoxypropyl)-6-methylpyridin-4-one
• 别名: 2-(cyclopentylmethyl)-3-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-1-(3-methoxypropyl)-6-methyl-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8611076
• LogD (pH = 7.4): 3.8620334
• Log P: 3.862045
• 摩尔折射率: 135.9865 cm^3
• 极化性: 50.247562 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -4.96
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 7