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

• ChemBase编号: 529323
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(nnn(c1)C1CN(Cc2cc3c(OCO3)cc2)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1ccc2c(c1)OCO2)NC1CCCC1
• InChI: InChI=1S/C21H27N5O3/c27-21(22-16-4-1-2-5-16)18-13-26(24-23-18)17-6-3-9-25(12-17)11-15-7-8-19-20(10-15)29-14-28-19/h7-8,10,13,16-17H,1-6,9,11-12,14H2,(H,22,27)
• InChIKey: FTGZCLONHRAGAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.834042
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5367736
• LogD (pH = 7.4): 2.2260902
• Log P: 2.6670141
• 摩尔折射率: 118.9445 cm^3
• 极化性: 41.435074 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.98
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5