3-[1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1H-1,2,3-triazol-4-yl]piperidine

• ChemBase编号: 522497
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1nc(cn1Cc1cc2c(OCCC2)cc1)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1nnn(c1)Cc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H22N4O/c1-3-15(10-18-7-1)16-12-21(20-19-16)11-13-5-6-17-14(9-13)4-2-8-22-17/h5-6,9,12,15,18H,1-4,7-8,10-11H2
• InChIKey: GDTBURMAMNIXLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1H-1,2,3-triazol-4-yl]piperidine
• IUPAC传统名: 3-[1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1,2,3-triazol-4-yl]piperidine
• 别名: 3-[1-(3,4-dihydro-2H-chromen-6-ylmethyl)-1H-1,2,3-triazol-4-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7283374
• LogD (pH = 7.4): 0.2582239
• Log P: 2.4623446
• 摩尔折射率: 97.1739 cm^3
• 极化性: 32.93292 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.38
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 3