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

• ChemBase编号: 649916
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)OC)CCC1)C
• Canonical SMILES: COC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C15H25N5O3/c1-18-13(11-19-6-8-23-9-7-19)16-17-14(18)12-4-3-5-20(10-12)15(21)22-2/h12H,3-11H2,1-2H3
• InChIKey: MENZFDUWDOCBTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: methyl 3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: methyl 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): -0.5405522
• LogD (pH = 7.4): -0.47505584
• Log P: -0.47415355
• 摩尔折射率: 86.9777 cm^3
• 极化性: 32.850845 Å^3
• 极化表面积: 72.72 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: -0.28
• LOG S: -1.62
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4