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

• ChemBase编号: 349855
• 分子式: C31H30F3N3O3
• 平均质量: 549.5834096
• 单一同位素质量: 549.2239265
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C(=O)NC(c1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)NC(c1cccc2c1cccc2)C
• InChI: InChI=1S/C31H30F3N3O3/c1-20(25-11-4-7-21-6-2-3-10-26(21)25)35-28(38)27-13-12-24(36-29(27)39)19-37-16-14-30(40,15-17-37)22-8-5-9-23(18-22)31(32,33)34/h2-13,18,20,40H,14-17,19H2,1H3,(H,35,38)(H,36,39)
• InChIKey: ILAJOJIRWQMQFN-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-(naphthalen-1-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-N-[1-(naphthalen-1-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}methyl)-N-[1-(1-naphthyl)ethyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.169044
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9745909
• LogD (pH = 7.4): 3.5624847
• Log P: 3.8594224
• 摩尔折射率: 149.6099 cm^3
• 极化性: 56.73349 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 3.86
• LOG S: -8.45
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 6