1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-4-(thiophen-2-yl)phenoxy]ethan-1-one

• ChemBase编号: 730931
• 分子式: C29H31ClN4O4S
• 平均质量: 567.09884
• 单一同位素质量: 566.17545417
• SMILES: c1(nonc1C)CN(Cc1cc(c2sccc2)ccc1OCC(=O)N1CCC(CC1)(c1ccc(cc1)Cl)O)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl)c1cccs1
• InChI: InChI=1S/C29H31ClN4O4S/c1-20-25(32-38-31-20)18-33(2)17-22-16-21(27-4-3-15-39-27)5-10-26(22)37-19-28(35)34-13-11-29(36,12-14-34)23-6-8-24(30)9-7-23/h3-10,15-16,36H,11-14,17-19H2,1-2H3
• InChIKey: DUNHOUNNDWEQKF-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[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-4-(thiophen-2-yl)phenoxy]ethan-1-one
• IUPAC传统名: 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-4-(thiophen-2-yl)phenoxy]ethanone
• 别名: 4-(4-chlorophenyl)-1-{[2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-4-(2-thienyl)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): 2.7569098
• LogD (pH = 7.4): 3.3782408
• Log P: 3.396244
• 摩尔折射率: 152.874 cm^3
• 极化性: 59.57219 Å^3
• 极化表面积: 91.93 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: 7
• 质子供体: 1
• Log P: 4.1
• LOG S: -6.25
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 9