1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]ethan-1-one

• ChemBase编号: 694897
• 分子式: C31H33ClN4O2S
• 平均质量: 561.13732
• 单一同位素质量: 560.201275
• SMILES: c1(CN(C(c2nccs2)C)C)cc(ccc1OCC(=O)N1CCN(c2cc(Cl)ccc2)CC1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C(=O)COc1ccc(cc1CN(C(c1nccs1)C)C)c1ccccc1
• InChI: InChI=1S/C31H33ClN4O2S/c1-23(31-33-13-18-39-31)34(2)21-26-19-25(24-7-4-3-5-8-24)11-12-29(26)38-22-30(37)36-16-14-35(15-17-36)28-10-6-9-27(32)20-28/h3-13,18-20,23H,14-17,21-22H2,1-2H3
• InChIKey: FWQHYDDODYZLLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]ethan-1-one
• IUPAC传统名: 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]ethanone
• 别名: N-[(4-{2-[4-(3-chlorophenyl)-1-piperazinyl]-2-oxoethoxy}-3-biphenylyl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.562319
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.824547
• LogD (pH = 7.4): 5.8353662
• Log P: 5.8900704
• 摩尔折射率: 158.8956 cm^3
• 极化性: 62.33161 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 4.94
• LOG S: -6.21
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9