1-[2-(2,5-dimethylphenyl)acetyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase编号: 543128
• 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(C(=O)Cc2c(ccc(c2)C)C)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)Cc1cc(C)ccc1C)C(=O)O
• InChI: InChI=1S/C20H29NO4/c1-15-6-7-16(2)17(12-15)13-18(22)21-10-4-8-20(14-21,19(23)24)9-5-11-25-3/h6-7,12H,4-5,8-11,13-14H2,1-3H3,(H,23,24)
• InChIKey: AOUBHKAHUSWWTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,5-dimethylphenyl)acetyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(2,5-dimethylphenyl)acetyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1-[(2,5-dimethylphenyl)acetyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4280777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0531273
• LogD (pH = 7.4): 0.29266304
• Log P: 3.158864
• 摩尔折射率: 97.6744 cm^3
• 极化性: 37.64382 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.12
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7