1-[4-(4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]-2-ethylbutan-1-one

• ChemBase编号: 607594
• 分子式: C28H38ClN3O2
• 平均质量: 484.07322
• 单一同位素质量: 483.26525515
• SMILES: N1(C(=O)C(CC)CC)CCC(CC1)Oc1ccc(CN2CCN(c3cc(Cl)ccc3)CC2)cc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)Oc1ccc(cc1)CN1CCN(CC1)c1cccc(c1)Cl)CC
• InChI: InChI=1S/C28H38ClN3O2/c1-3-23(4-2)28(33)32-14-12-27(13-15-32)34-26-10-8-22(9-11-26)21-30-16-18-31(19-17-30)25-7-5-6-24(29)20-25/h5-11,20,23,27H,3-4,12-19,21H2,1-2H3
• InChIKey: QSELUYLMYVEYRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]-2-ethylbutan-1-one
• IUPAC传统名: 1-[4-(4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]-2-ethylbutan-1-one
• 别名: 1-(3-chlorophenyl)-4-(4-{[1-(2-ethylbutanoyl)-4-piperidinyl]oxy}benzyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3425436
• LogD (pH = 7.4): 5.036051
• Log P: 5.4856157
• 摩尔折射率: 140.543 cm^3
• 极化性: 54.34164 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: 4.67
• LOG S: -5.31
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6