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

• ChemBase编号: 566310
• 分子式: C28H38ClN3O2
• 平均质量: 484.07322
• 单一同位素质量: 483.26525515
• SMILES: N1(C(=O)C(C)C)C(CCOc2cc(CN3CCN(c4cc(Cl)ccc4)CC3)ccc2)CCCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)OCCC1CCCCN1C(=O)C(C)C
• InChI: InChI=1S/C28H38ClN3O2/c1-22(2)28(33)32-13-4-3-9-25(32)12-18-34-27-11-5-7-23(19-27)21-30-14-16-31(17-15-30)26-10-6-8-24(29)20-26/h5-8,10-11,19-20,22,25H,3-4,9,12-18,21H2,1-2H3
• InChIKey: KNDPCZJYTJLHRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 5.39
• LOG S: -6.03

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4390976
• LogD (pH = 7.4): 5.124788
• Log P: 5.5584097
• 摩尔折射率: 140.5866 cm^3
• 极化性: 54.341846 Å^3
• 极化表面积: 36.02 Å^2