1-(4-{[3-({1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)-4-methoxyphenyl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 857485
• 分子式: C32H36FN3O4
• 平均质量: 545.6443432
• 单一同位素质量: 545.26898487
• SMILES: C(=O)(N1CCC(Oc2c(ccc(c2)CN2CCN(C(=O)C)CC2)OC)CC1)c1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)c1ccc(cc1)c1cccc(c1)F)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C32H36FN3O4/c1-23(37)35-18-16-34(17-19-35)22-24-6-11-30(39-2)31(20-24)40-29-12-14-36(15-13-29)32(38)26-9-7-25(8-10-26)27-4-3-5-28(33)21-27/h3-11,20-21,29H,12-19,22H2,1-2H3
• InChIKey: VDNNVIJVJZLPBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-({1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)-4-methoxyphenyl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-({1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)-4-methoxyphenyl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-[3-({1-[(3'-fluoro-4-biphenylyl)carbonyl]-4-piperidinyl}oxy)-4-methoxybenzyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6441033
• LogD (pH = 7.4): 3.5320804
• Log P: 3.5711162
• 摩尔折射率: 153.5938 cm^3
• 极化性: 59.915264 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6