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

• ChemBase编号: 417499
• 分子式: C15H18ClN5O2
• 平均质量: 335.78872
• 单一同位素质量: 335.11490252
• SMILES: c1(C(=O)N2CCC(Cc3n(cnn3)C)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C15H18ClN5O2/c1-20-9-18-19-13(20)6-10-2-4-21(5-3-10)15(23)11-7-12(16)14(22)17-8-11/h7-10H,2-6H2,1H3,(H,17,22)
• InChIKey: DUOYWNYYCXBADN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52177846
• LogD (pH = 7.4): -0.52626157
• Log P: -0.5207663
• 摩尔折射率: 89.3311 cm^3
• 极化性: 32.467487 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.3
• LOG S: -1.85
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3