2-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyridin-3-ol

• ChemBase编号: 751634
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncccc2O)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ncccc1O)C
• InChI: InChI=1S/C17H24N6O2/c1-21(2)11-14-19-20-16(22(14)3)12-6-9-23(10-7-12)17(25)15-13(24)5-4-8-18-15/h4-5,8,12,24H,6-7,9-11H2,1-3H3
• InChIKey: QEMVNVKHQWYMNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.615853
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6964577
• LogD (pH = 7.4): 0.03365172
• Log P: 0.08721065
• 摩尔折射率: 96.5561 cm^3
• 极化性: 35.727905 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.12
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4