1-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-amine

• ChemBase编号: 844050
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(cnn1)C(C)C)CN(C1CCN(c2cc3c(OCO3)cc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ccc2c(c1)OCO2)Cc1nncn1C(C)C
• InChI: InChI=1S/C19H27N5O2/c1-14(2)24-12-20-21-19(24)11-22(3)15-6-8-23(9-7-15)16-4-5-17-18(10-16)26-13-25-17/h4-5,10,12,14-15H,6-9,11,13H2,1-3H3
• InChIKey: OGUBAGLVAHYNFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylpiperidin-4-amine
• 别名: 1-(1,3-benzodioxol-5-yl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.27240425
• LogD (pH = 7.4): 1.2285407
• Log P: 1.4471062
• 摩尔折射率: 102.8793 cm^3
• 极化性: 38.597195 Å^3
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.83
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 5