N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 461970
• 分子式: C26H30F3N5O3
• 平均质量: 517.5433096
• 单一同位素质量: 517.23007451
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1ccc([nH]c1=O)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H30F3N5O3/c1-17-14-18(2)34(32-17)13-10-30-23(35)22-7-6-21(31-24(22)36)16-33-11-8-25(37,9-12-33)19-4-3-5-20(15-19)26(27,28)29/h3-7,14-15,37H,8-13,16H2,1-2H3,(H,30,35)(H,31,36)
• InChIKey: HMKQCYPUUJUVSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-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: 10.169211
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5984011
• LogD (pH = 7.4): 0.992435
• Log P: 1.28941
• 摩尔折射率: 146.8619 cm^3
• 极化性: 49.734066 Å^3
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.26
• LOG S: -7.81
• 极化表面积: 103.25 Å^2
• 可自由旋转的化学键: 7