3-ethyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 738438
• 分子式: C17H23NO5
• 平均质量: 321.36822
• 单一同位素质量: 321.15762284
• SMILES: C1(C(=O)O)(CN(Cc2cc3c(c(c2)OC)OCO3)CCC1)CC
• Canonical SMILES: COc1cc(CN2CCCC(C2)(CC)C(=O)O)cc2c1OCO2
• InChI: InChI=1S/C17H23NO5/c1-3-17(16(19)20)5-4-6-18(10-17)9-12-7-13(21-2)15-14(8-12)22-11-23-15/h7-8H,3-6,9-11H2,1-2H3,(H,19,20)
• InChIKey: ODMUYUWWZIYZSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7909544
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12106975
• LogD (pH = 7.4): -0.13438118
• Log P: -0.12098304
• 摩尔折射率: 84.1607 cm^3
• 极化性: 33.22683 Å^3
• 极化表面积: 68.23 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: 1
• Log P: 2.94
• LOG S: -6.12
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5