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

• ChemBase编号: 674587
• 分子式: C14H25N5O2
• 平均质量: 295.3806
• 单一同位素质量: 295.20082507
• SMILES: n1(c(nnc1C1CCN(C(=O)OC)CC1)CN(C)C)CC
• Canonical SMILES: COC(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C14H25N5O2/c1-5-19-12(10-17(2)3)15-16-13(19)11-6-8-18(9-7-11)14(20)21-4/h11H,5-10H2,1-4H3
• InChIKey: YFZFLRVJZYRJKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• IUPAC传统名: methyl 4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• 别名: methyl 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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0893453
• LogD (pH = 7.4): -0.10556495
• Log P: -0.0547526
• 摩尔折射率: 82.8058 cm^3
• 极化性: 31.008053 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 0.26
• LOG S: -1.88
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5