1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 521153
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nnn(c1)C1CCN(Cc2cc3c(OCO3)cc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C20H27N5O3/c1-3-24(4-2)20(26)17-13-25(22-21-17)16-7-9-23(10-8-16)12-15-5-6-18-19(11-15)28-14-27-18/h5-6,11,13,16H,3-4,7-10,12,14H2,1-2H3
• InChIKey: HQYDXCDXMVWDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(1,3-benzodioxol-5-ylmethyl)-4-piperidinyl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.60816044
• LogD (pH = 7.4): 1.1468914
• Log P: 1.7922014
• 摩尔折射率: 117.146 cm^3
• 极化性: 40.31945 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.52
• LOG S: -1.9
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4