2-methoxyethyl 4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate

• ChemBase编号: 542691
• 分子式: C16H29N5O3
• 平均质量: 339.43316
• 单一同位素质量: 339.22703981
• SMILES: n1(c(nnc1C1CCN(C(=O)OCCOC)CC1)CN(C)C)CC
• Canonical SMILES: COCCOC(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C16H29N5O3/c1-5-21-14(12-19(2)3)17-18-15(21)13-6-8-20(9-7-13)16(22)24-11-10-23-4/h13H,5-12H2,1-4H3
• InChIKey: INAJGVCCYMXNLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• IUPAC传统名: 2-methoxyethyl 4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• 别名: 2-methoxyethyl 4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1363208
• LogD (pH = 7.4): -0.15254046
• Log P: -0.101728104
• 摩尔折射率: 93.8493 cm^3
• 极化性: 35.39784 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.27
• LOG S: -2.21
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8