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

• ChemBase编号: 566410
• 分子式: C31H35F2N3O2
• 平均质量: 519.6253064
• 单一同位素质量: 519.26973382
• SMILES: N1(C(=O)Cc2ccc(F)cc2)CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCCC(C1)COc1cccc(c1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C31H35F2N3O2/c32-27-12-10-24(11-13-27)20-31(37)36-14-4-6-26(22-36)23-38-28-7-3-5-25(19-28)21-34-15-17-35(18-16-34)30-9-2-1-8-29(30)33/h1-3,5,7-13,19,26H,4,6,14-18,20-23H2
• InChIKey: HEJDHDNIUCVIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]ethanone
• 别名: 1-(2-fluorophenyl)-4-[3-({1-[(4-fluorophenyl)acetyl]-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): 3.6824098
• LogD (pH = 7.4): 5.1637626
• Log P: 5.370813
• 摩尔折射率: 147.2087 cm^3
• 极化性: 55.852486 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.28
• LOG S: -6.48
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8