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

• ChemBase编号: 333894
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1(c(nnc1)CNC1CCN(C(=O)OCC)CC1)C1CCCCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C17H29N5O2/c1-2-24-17(23)21-10-8-14(9-11-21)18-12-16-20-19-13-22(16)15-6-4-3-5-7-15/h13-15,18H,2-12H2,1H3
• InChIKey: BIHWVPPVXPIZOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4800221
• LogD (pH = 7.4): 0.23094173
• Log P: 0.77858555
• 摩尔折射率: 93.8094 cm^3
• 极化性: 35.795082 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 1.0
• LOG S: -1.5
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6