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

• ChemBase编号: 480375
• 分子式: C26H34ClN3O2
• 平均质量: 456.02006
• 单一同位素质量: 455.23395502
• SMILES: N1(C(=O)C)C(CCOc2cc(CN3CCN(c4cc(Cl)ccc4)CC3)ccc2)CCCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)OCCC1CCCCN1C(=O)C
• InChI: InChI=1S/C26H34ClN3O2/c1-21(31)30-12-3-2-8-24(30)11-17-32-26-10-4-6-22(18-26)20-28-13-15-29(16-14-28)25-9-5-7-23(27)19-25/h4-7,9-10,18-19,24H,2-3,8,11-17,20H2,1H3
• InChIKey: OOKLDDUPCGSDFY-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}ethan-1-one
• IUPAC传统名: 1-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}ethanone
• 别名: 1-{3-[2-(1-acetyl-2-piperidinyl)ethoxy]benzyl}-4-(3-chlorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1955762
• LogD (pH = 7.4): 3.8812659
• Log P: 4.3148875
• 摩尔折射率: 131.3852 cm^3
• 极化性: 50.65704 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.55
• LOG S: -4.94
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7