N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-amine

• ChemBase编号: 822386
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: c1ccc(cc1)n1nnnc1N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H22N6O2/c1-2-6-17(7-3-1)26-20(22-23-24-26)25-10-4-5-16(14-25)21-15-8-9-18-19(13-15)28-12-11-27-18/h1-3,6-9,13,16,21H,4-5,10-12,14H2
• InChIKey: MWWXWTSJMCXCCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyl-1H-tetrazol-5-yl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8835511
• LogD (pH = 7.4): 3.0534964
• Log P: 3.05616
• 摩尔折射率: 109.3462 cm^3
• 极化性: 40.316364 Å^3
• 极化表面积: 77.33 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.67
• 极化表面积: 77.33 Å^2
• 可自由旋转的化学键: 4