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

• ChemBase编号: 847939
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)C3CCCCC3)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1CCC(CC1)Cn1nnc(c1)C1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-15-11-20(27)18(12-22-15)21(28)25-9-7-16(8-10-25)13-26-14-19(23-24-26)17-5-3-2-4-6-17/h11-12,14,16-17H,2-10,13H2,1H3,(H,22,27)
• InChIKey: QWSHYPSNOPZDTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-{4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2-methyl-1H-pyridin-4-one
• 别名: 5-({4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}carbonyl)-2-methyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.123727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2658124
• LogD (pH = 7.4): 2.2658088
• Log P: 2.2658167
• 摩尔折射率: 120.5185 cm^3
• 极化性: 40.856472 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 0.19
• LOG S: -3.47
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4