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

• ChemBase编号: 766104
• 分子式: C30H36ClN3O2S
• 平均质量: 538.14374
• 单一同位素质量: 537.22167609
• SMILES: C(=O)(N1C(CCOc2cc(CN3CCN(c4cc(Cl)ccc4)CC3)ccc2)CCCC1)Cc1sccc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)OCCC1CCCCN1C(=O)Cc1cccs1
• InChI: InChI=1S/C30H36ClN3O2S/c31-25-7-4-9-27(21-25)33-16-14-32(15-17-33)23-24-6-3-10-28(20-24)36-18-12-26-8-1-2-13-34(26)30(35)22-29-11-5-19-37-29/h3-7,9-11,19-21,26H,1-2,8,12-18,22-23H2
• InChIKey: OBWIGMITJPMZTA-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-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidin-1-yl}-2-(thiophen-2-yl)ethanone
• 别名: 1-(3-chlorophenyl)-4-(3-{2-[1-(2-thienylacetyl)-2-piperidinyl]ethoxy}benzyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9427974
• LogD (pH = 7.4): 5.628487
• Log P: 6.062109
• 摩尔折射率: 152.997 cm^3
• 极化性: 58.90083 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: 5.93
• LOG S: -7.24
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9