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

• ChemBase编号: 347022
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)OCCC)CCC1)C
• Canonical SMILES: CCCOC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H29N5O3/c1-3-9-25-17(23)22-6-4-5-14(12-22)16-19-18-15(20(16)2)13-21-7-10-24-11-8-21/h14H,3-13H2,1-2H3
• InChIKey: WTDOAMXDCIELQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: propyl 3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: propyl 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): 0.33877817
• LogD (pH = 7.4): 0.40427452
• Log P: 0.40517682
• 摩尔折射率: 96.2503 cm^3
• 极化性: 36.513935 Å^3
• 极化表面积: 72.72 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: 6
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.43
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6