1-(4-methoxy-3-methylbenzoyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase编号: 476045
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: N1(C(=O)c2cc(c(cc2)OC)C)CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1ccc(c(c1)C)OC)C(=O)O
• InChI: InChI=1S/C19H27NO5/c1-14-12-15(6-7-16(14)25-3)17(21)20-10-4-8-19(13-20,18(22)23)9-5-11-24-2/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,22,23)
• InChIKey: FGYVLQYDZCBWRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxy-3-methylbenzoyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(4-methoxy-3-methylbenzoyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1-(4-methoxy-3-methylbenzoyl)-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.077409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0722783
• LogD (pH = 7.4): -0.6054016
• Log P: 2.507606
• 摩尔折射率: 95.045 cm^3
• 极化性: 36.370853 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: 1.86
• LOG S: -3.34
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7