1-[(2,3-dimethoxyphenyl)methyl]-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 507653
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: C1(C(=O)O)(CN(Cc2c(c(OC)ccc2)OC)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1cccc(c1OC)OC)C(=O)O
• InChI: InChI=1S/C17H25NO4/c1-4-17(16(19)20)9-6-10-18(12-17)11-13-7-5-8-14(21-2)15(13)22-3/h5,7-8H,4,6,9-12H2,1-3H3,(H,19,20)
• InChIKey: INURJKGLYYNJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-(2,3-dimethoxybenzyl)-3-ethyl-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2129292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.097484566
• LogD (pH = 7.4): 0.09083561
• Log P: 0.098516636
• 摩尔折射率: 84.857 cm^3
• 极化性: 33.250175 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: 2.65
• LOG S: -5.78
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6