1-[2-(morpholin-4-yl)-6-phenylpyridine-3-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 343867
• 分子式: C28H28F3N3O3
• 平均质量: 511.5354296
• 单一同位素质量: 511.20827643
• SMILES: c1(c(nc(cc1)c1ccccc1)N1CCOCC1)C(=O)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: O=C(c1ccc(nc1N1CCOCC1)c1ccccc1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C28H28F3N3O3/c29-28(30,31)22-8-4-7-21(19-22)27(36)11-13-34(14-12-27)26(35)23-9-10-24(20-5-2-1-3-6-20)32-25(23)33-15-17-37-18-16-33/h1-10,19,36H,11-18H2
• InChIKey: SNJRNDFGOOAUAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3698783
• LogD (pH = 7.4): 4.414196
• Log P: 4.4147925
• 摩尔折射率: 135.5539 cm^3
• 极化性: 51.326157 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -7.89
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4