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

• ChemBase编号: 855518
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)OC)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: COC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCN(CC1)C
• InChI: InChI=1S/C16H28N6O2/c1-19-8-10-21(11-9-19)12-14-17-18-15(20(14)2)13-4-6-22(7-5-13)16(23)24-3/h13H,4-12H2,1-3H3
• InChIKey: CMYZCGVLBIPNGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• IUPAC传统名: methyl 4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine-1-carboxylate
• 别名: methyl 4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-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): -2.8554566
• LogD (pH = 7.4): -1.1213808
• Log P: -0.56444097
• 摩尔折射率: 94.1073 cm^3
• 极化性: 35.48789 Å^3
• 极化表面积: 66.73 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: 6
• 质子供体: 0
• Log P: -0.6
• LOG S: -1.44
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 4