[(1-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]dimethylamine

• ChemBase编号: 726677
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)CN(C)C
• Canonical SMILES: CN(Cc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H25N5O3/c1-22(2)11-16-12-24(21-20-16)10-14-5-7-23(8-6-14)19(25)15-3-4-17-18(9-15)27-13-26-17/h3-4,9,12,14H,5-8,10-11,13H2,1-2H3
• InChIKey: XALMLGJAMLMCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]dimethylamine
• IUPAC传统名: [(1-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]dimethylamine
• 别名: 1-(1-{[1-(1,3-benzodioxol-5-ylcarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.15593256
• LogD (pH = 7.4): 1.1211436
• Log P: 1.2348078
• 摩尔折射率: 112.3166 cm^3
• 极化性: 38.473232 Å^3
• 极化表面积: 72.72 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: 6
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.39
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5