1-(4-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one

• ChemBase编号: 505429
• 分子式: C24H31FN4O2
• 平均质量: 426.5269432
• 单一同位素质量: 426.24310447
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C24H31FN4O2/c1-16-22(17(2)26-23(16)18(3)30)24(31)29-10-4-5-21(15-29)28-13-11-27(12-14-28)20-8-6-19(25)7-9-20/h6-9,21,26H,4-5,10-15H2,1-3H3
• InChIKey: FVKVHHDJDYNXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone
• 别名: 1-[4-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]ethanone

理论计算性质

JChem

• Acid pKa: 12.468529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6274742
• LogD (pH = 7.4): 2.8176105
• Log P: 2.9069045
• 摩尔折射率: 122.1551 cm^3
• 极化性: 45.18774 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -5.0
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4