2-(4-fluorophenyl)-1-(3-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 830930
• 分子式: C32H37FN2O2
• 平均质量: 500.6467832
• 单一同位素质量: 500.28390665
• SMILES: N1(C(=O)Cc2ccc(F)cc2)CC(COc2ccc(CN3CCC(CC3)c3ccccc3)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C32H37FN2O2/c33-30-12-8-25(9-13-30)21-32(36)35-18-4-5-27(23-35)24-37-31-14-10-26(11-15-31)22-34-19-16-29(17-20-34)28-6-2-1-3-7-28/h1-3,6-15,27,29H,4-5,16-24H2
• InChIKey: GMPNYXMBQXJTTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-(3-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-(3-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)ethanone
• 别名: 1-[(4-fluorophenyl)acetyl]-3-({4-[(4-phenyl-1-piperidinyl)methyl]phenoxy}methyl)piperidine

理论计算性质

Provided by Chembridge

• Log P: 5.68
• LOG S: -7.18
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 147.2293 cm^3
• 极化性: 56.828472 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5639203
• LogD (pH = 7.4): 4.1608114
• Log P: 5.76106