6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 735881
• 分子式: C26H32F3N3O4
• 平均质量: 507.5451896
• 单一同位素质量: 507.23449118
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)NCC1(O)CCCCC1
• InChI: InChI=1S/C26H32F3N3O4/c27-26(28,29)19-6-4-5-18(15-19)25(36)11-13-32(14-12-25)16-20-7-8-21(23(34)31-20)22(33)30-17-24(35)9-2-1-3-10-24/h4-8,15,35-36H,1-3,9-14,16-17H2,(H,30,33)(H,31,34)
• InChIKey: PEHMAXHYJYAXPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}methyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.169172
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.12299693
• LogD (pH = 7.4): 1.4648974
• Log P: 1.7618349
• 摩尔折射率: 131.3244 cm^3
• 极化性: 48.909363 Å^3
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.87
• LOG S: -6.91
• 极化表面积: 105.66 Å^2
• 可自由旋转的化学键: 6