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

• ChemBase编号: 616412
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(n(c(nn1)CC1CCNCC1)C)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C18H31N5O2/c1-3-25-18(24)15-6-10-23(11-7-15)13-17-21-20-16(22(17)2)12-14-4-8-19-9-5-14/h14-15,19H,3-13H2,1-2H3
• InChIKey: GCAFTRZWEDWMOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8670151
• LogD (pH = 7.4): -2.676155
• Log P: 0.123620175
• 摩尔折射率: 99.3424 cm^3
• 极化性: 37.938766 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.32
• LOG S: -0.47
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7