1-(2-fluorophenyl)-4-[(3-{[1-(4-methylbenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine

• ChemBase编号: 484096
• 分子式: C31H36FN3O2
• 平均质量: 501.6348432
• 单一同位素质量: 501.27915563
• SMILES: N1(C(=O)c2ccc(cc2)C)CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCCC(C1)COc1cccc(c1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C31H36FN3O2/c1-24-11-13-27(14-12-24)31(36)35-15-5-7-26(22-35)23-37-28-8-4-6-25(20-28)21-33-16-18-34(19-17-33)30-10-3-2-9-29(30)32/h2-4,6,8-14,20,26H,5,7,15-19,21-23H2,1H3
• InChIKey: MRFLKEFNTKTSJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-[(3-{[1-(4-methylbenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-[(3-{[1-(4-methylbenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• 别名: 1-(2-fluorophenyl)-4-(3-{[1-(4-methylbenzoyl)-3-piperidinyl]methoxy}benzyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0729637
• LogD (pH = 7.4): 5.5543165
• Log P: 5.761367
• 摩尔折射率: 147.9821 cm^3
• 极化性: 55.904373 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.69
• LOG S: -6.22
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7