(1-{[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

• ChemBase编号: 337974
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3c(OCCO3)cc2)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H23N5O3/c19-10-15-12-23(21-20-15)11-13-3-5-22(6-4-13)18(24)14-1-2-16-17(9-14)26-8-7-25-16/h1-2,9,12-13H,3-8,10-11,19H2
• InChIKey: CTHWLDQWAILHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine
• IUPAC传统名: (1-{[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanamine
• 别名: 1-(1-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2564595
• LogD (pH = 7.4): -0.59137666
• Log P: 0.30907854
• 摩尔折射率: 107.4378 cm^3
• 极化性: 36.641857 Å^3
• 极化表面积: 95.5 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: 1
• Log P: -0.32
• LOG S: -2.84
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4