6-methyl-4-{4-[(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 750429
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)c2cc(=O)[nH]c(c2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C21H23N5O3/c1-14-11-16(13-19(27)22-14)20(28)25-9-7-15(8-10-25)12-18-23-24-21(29)26(18)17-5-3-2-4-6-17/h2-6,11,13,15H,7-10,12H2,1H3,(H,22,27)(H,24,29)
• InChIKey: PSQPKLCMZLXZRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-{4-[(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-4-{4-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 6-methyl-4-({4-[(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.620211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1012001
• LogD (pH = 7.4): 1.0988246
• Log P: 1.1012319
• 摩尔折射率: 109.6324 cm^3
• 极化性: 40.78309 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.37
• LOG S: -3.06
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4