1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 513774
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)C1CN(Cc2cc3c(OCCO3)cc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc2c(c1)OCCO2)CC
• InChI: InChI=1S/C21H29N5O3/c1-3-25(4-2)21(27)18-15-26(23-22-18)17-6-5-9-24(14-17)13-16-7-8-19-20(12-16)29-11-10-28-19/h7-8,12,15,17H,3-6,9-11,13-14H2,1-2H3
• InChIKey: DXVYXEYUAOPQKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-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): -0.023852952
• LogD (pH = 7.4): 1.6760393
• Log P: 2.1395035
• 摩尔折射率: 122.1157 cm^3
• 极化性: 42.15784 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: 3.03
• LOG S: -2.6
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4