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

• ChemBase编号: 505230
• 分子式: C14H25N5O2
• 平均质量: 295.3806
• 单一同位素质量: 295.20082507
• SMILES: n1c(n(nc1CCOC)C)C1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: COCCc1nn(c(n1)C1CCN(CC1)C(=O)N(C)C)C
• InChI: InChI=1S/C14H25N5O2/c1-17(2)14(20)19-8-5-11(6-9-19)13-15-12(7-10-21-4)16-18(13)3/h11H,5-10H2,1-4H3
• InChIKey: TUKLGYDVACPKDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29225996
• LogD (pH = 7.4): 0.29231334
• Log P: 0.29231402
• 摩尔折射率: 92.821 cm^3
• 极化性: 30.54725 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 0.12
• LOG S: -2.77
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4