1-[6-(4-methoxyphenyl)-2-(thiomorpholin-4-yl)pyridine-3-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 709259
• 分子式: C29H30F3N3O3S
• 平均质量: 557.6270096
• 单一同位素质量: 557.1959975
• SMILES: c1(c(nc(c2ccc(cc2)OC)cc1)N1CCSCC1)C(=O)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(n1)N1CCSCC1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C29H30F3N3O3S/c1-38-23-7-5-20(6-8-23)25-10-9-24(26(33-25)34-15-17-39-18-16-34)27(36)35-13-11-28(37,12-14-35)21-3-2-4-22(19-21)29(30,31)32/h2-10,19,37H,11-18H2,1H3
• InChIKey: WBFWKNXTYODLIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(4-methoxyphenyl)-2-(thiomorpholin-4-yl)pyridine-3-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[6-(4-methoxyphenyl)-2-(thiomorpholin-4-yl)pyridine-3-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-{[6-(4-methoxyphenyl)-2-(4-thiomorpholinyl)-3-pyridinyl]carbonyl}-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 13.929955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.776321
• LogD (pH = 7.4): 4.835963
• Log P: 4.83678
• 摩尔折射率: 148.3027 cm^3
• 极化性: 56.20808 Å^3
• 极化表面积: 65.9 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 5.2
• LOG S: -8.87
• 极化表面积: 65.9 Å^2