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

• ChemBase编号: 317225
• 分子式: C32H37N5O3
• 平均质量: 539.66788
• 单一同位素质量: 539.28964007
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(C(c2ccccc2)(c2ccccc2)O)CC1)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1ccc([nH]c1=O)CN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C32H37N5O3/c1-23-21-24(2)37(35-23)20-17-33-30(38)29-14-13-28(34-31(29)39)22-36-18-15-27(16-19-36)32(40,25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-14,21,27,40H,15-20,22H2,1-2H3,(H,33,38)(H,34,39)
• InChIKey: MPMNQWVQALTJID-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-(hydroxydiphenylmethyl)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-(hydroxydiphenylmethyl)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(diphenyl)methyl]-1-piperidinyl}methyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.169521
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.50697803
• LogD (pH = 7.4): 2.152825
• Log P: 2.5176828
• 摩尔折射率: 170.19 cm^3
• 极化性: 60.08572 Å^3
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.23
• LOG S: -8.08
• 极化表面积: 103.25 Å^2
• 可自由旋转的化学键: 9