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

• ChemBase编号: 601571
• 分子式: C29H40FN3O2
• 平均质量: 481.6452032
• 单一同位素质量: 481.31045576
• SMILES: N1(C(=O)C(CC)CC)CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCC(C1)COc1cccc(c1)CN1CCN(CC1)c1ccccc1F)CC
• InChI: InChI=1S/C29H40FN3O2/c1-3-25(4-2)29(34)33-14-8-10-24(21-33)22-35-26-11-7-9-23(19-26)20-31-15-17-32(18-16-31)28-13-6-5-12-27(28)30/h5-7,9,11-13,19,24-25H,3-4,8,10,14-18,20-22H2,1-2H3
• InChIKey: JCVVNBXAUBPWIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 2-ethyl-1-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]butan-1-one
• 别名: 1-(3-{[1-(2-ethylbutanoyl)-3-piperidinyl]methoxy}benzyl)-4-(2-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8380263
• LogD (pH = 7.4): 5.31938
• Log P: 5.5264306
• 摩尔折射率: 140.6738 cm^3
• 极化性: 53.97071 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.27
• LOG S: -5.75
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7