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

• ChemBase编号: 700822
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)OCC)CCC1)C
• Canonical SMILES: CCOC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C16H27N5O3/c1-3-24-16(22)21-6-4-5-13(11-21)15-18-17-14(19(15)2)12-20-7-9-23-10-8-20/h13H,3-12H2,1-2H3
• InChIKey: GSOMOWZNXONGMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: ethyl 3-[4-methyl-5-(morpholin-4-ylmethyl)-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): -0.18374422
• LogD (pH = 7.4): -0.118247874
• Log P: -0.117345594
• 摩尔折射率: 91.7263 cm^3
• 极化性: 34.68171 Å^3
• 极化表面积: 72.72 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: 6
• 质子供体: 0
• Log P: 0.25
• LOG S: -2.18
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5