4-[1-(2-hydroxyethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 577705
• 分子式: C19H34N6O2
• 平均质量: 378.51226
• 单一同位素质量: 378.27432436
• SMILES: n1c(n(nc1CC1CCN(CC1)C)CCO)C1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: OCCn1nc(nc1C1CCN(CC1)C(=O)N(C)C)CC1CCN(CC1)C
• InChI: InChI=1S/C19H34N6O2/c1-22(2)19(27)24-10-6-16(7-11-24)18-20-17(21-25(18)12-13-26)14-15-4-8-23(3)9-5-15/h15-16,26H,4-14H2,1-3H3
• InChIKey: PFANXCAOMLFPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-hydroxyethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[2-(2-hydroxyethyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-{1-(2-hydroxyethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.386352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9595213
• LogD (pH = 7.4): -1.2723907
• Log P: 0.2548523
• 摩尔折射率: 118.2619 cm^3
• 极化性: 40.458424 Å^3
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.57
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 5