1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 575220
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: C1(C(=O)O)(CN(Cc2c3OC(Cc3ccc2)(C)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cccc2c1OC(C2)(C)C)C(=O)O
• InChI: InChI=1S/C20H29NO4/c1-19(2)12-15-6-4-7-16(17(15)25-19)13-21-10-5-8-20(14-21,18(22)23)9-11-24-3/h4,6-7H,5,8-14H2,1-3H3,(H,22,23)
• InChIKey: DHACGQKWLRSSBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.267871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19817811
• LogD (pH = 7.4): 0.19393925
• Log P: 0.19944142
• 摩尔折射率: 97.4403 cm^3
• 极化性: 37.978703 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -6.34
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6