1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-4-(pyrimidin-2-yl)phenoxy]ethan-1-one

• ChemBase编号: 506929
• 分子式: C31H33ClN4O3S
• 平均质量: 577.13672
• 单一同位素质量: 576.19618962
• SMILES: N1(C(=O)COc2c(CN(C(c3sccc3)C)C)cc(c3ncccn3)cc2)CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: CN(C(c1cccs1)C)Cc1cc(ccc1OCC(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl)c1ncccn1
• InChI: InChI=1S/C31H33ClN4O3S/c1-22(28-5-3-18-40-28)35(2)20-24-19-23(30-33-14-4-15-34-30)6-11-27(24)39-21-29(37)36-16-12-31(38,13-17-36)25-7-9-26(32)10-8-25/h3-11,14-15,18-19,22,38H,12-13,16-17,20-21H2,1-2H3
• InChIKey: RQXAFPGUHVTCBJ-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-(thiophen-2-yl)ethyl]amino}methyl)-4-(pyrimidin-2-yl)phenoxy]ethan-1-one
• IUPAC传统名: 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-4-(pyrimidin-2-yl)phenoxy]ethanone
• 别名: 4-(4-chlorophenyl)-1-{[2-({methyl[1-(2-thienyl)ethyl]amino}methyl)-4-(2-pyrimidinyl)phenoxy]acetyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.962115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.283168
• LogD (pH = 7.4): 4.06561
• Log P: 4.8213687
• 摩尔折射率: 169.7921 cm^3
• 极化性: 62.061596 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 3.58
• LOG S: -6.72
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 9