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

• ChemBase编号: 786783
• 分子式: C32H34ClN3O3S
• 平均质量: 576.14866
• 单一同位素质量: 575.20094064
• SMILES: N1(C(=O)COc2c(CN(C(c3nccs3)C)C)cc(cc2)c2ccccc2)CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: CN(C(c1nccs1)C)Cc1cc(ccc1OCC(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C32H34ClN3O3S/c1-23(31-34-16-19-40-31)35(2)21-26-20-25(24-6-4-3-5-7-24)8-13-29(26)39-22-30(37)36-17-14-32(38,15-18-36)27-9-11-28(33)12-10-27/h3-13,16,19-20,23,38H,14-15,17-18,21-22H2,1-2H3
• InChIKey: RVYYEGAXVJFCOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-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-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-phenylphenoxy]ethanone
• 别名: 4-(4-chlorophenyl)-1-({[3-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-biphenylyl]oxy}acetyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.962115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0526586
• LogD (pH = 7.4): 5.0634284
• Log P: 5.118132
• 摩尔折射率: 160.5735 cm^3
• 极化性: 63.642666 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -7.0
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 9