1-(3-methoxy-2-methylbenzoyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase编号: 358696
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: C(=O)(N1CC(C(=O)O)(CCC1)CCCOC)c1c(c(OC)ccc1)C
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1cccc(c1C)OC)C(=O)O
• InChI: InChI=1S/C19H27NO5/c1-14-15(7-4-8-16(14)25-3)17(21)20-11-5-9-19(13-20,18(22)23)10-6-12-24-2/h4,7-8H,5-6,9-13H2,1-3H3,(H,22,23)
• InChIKey: SQMIIARHXLDXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxy-2-methylbenzoyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(3-methoxy-2-methylbenzoyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1-(3-methoxy-2-methylbenzoyl)-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0518174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0477992
• LogD (pH = 7.4): -0.62099653
• Log P: 2.507606
• 摩尔折射率: 95.045 cm^3
• 极化性: 36.372253 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.37
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7