6-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 616474
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(c(cc2c(c1)OCO2)C(=O)N)c1cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1cc2OCOc2cc1C(=O)N
• InChI: InChI=1S/C21H24N2O4/c22-21(25)18-11-20-19(26-12-27-20)10-17(18)14-7-13(8-16(24)9-14)4-5-15-3-1-2-6-23-15/h7-11,15,23-24H,1-6,12H2,(H2,22,25)
• InChIKey: YOGGERICYXVAQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: 6-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: 6-[3-hydroxy-5-(2-piperidin-2-ylethyl)phenyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.705977
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.23504446
• LogD (pH = 7.4): 0.31644925
• Log P: 2.2204778
• 摩尔折射率: 102.4366 cm^3
• 极化性: 40.782825 Å^3
• 极化表面积: 93.81 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: 3
• Log P: 2.09
• LOG S: -3.09
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 5