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

• ChemBase编号: 563004
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1(c(nnc1C1CCN(C(=O)OCC)CC1)CN(C)C)C1CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C16H27N5O2/c1-4-23-16(22)20-9-7-12(8-10-20)15-18-17-14(11-19(2)3)21(15)13-5-6-13/h12-13H,4-11H2,1-3H3
• InChIKey: NMCIORXLGZLJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• 别名: ethyl 4-{4-cyclopropyl-5-[(dimethylamino)methyl]-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): -0.61878026
• LogD (pH = 7.4): 0.3606066
• Log P: 0.41081193
• 摩尔折射率: 90.017 cm^3
• 极化性: 33.958122 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -2.05
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6