3-(3-methoxypropyl)-1-[4-(methylsulfanyl)benzoyl]piperidine-3-carboxylic acid

• ChemBase编号: 355032
• 分子式: C18H25NO4S
• 平均质量: 351.4604
• 单一同位素质量: 351.15042929
• SMILES: N1(C(=O)c2ccc(SC)cc2)CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1ccc(cc1)SC)C(=O)O
• InChI: InChI=1S/C18H25NO4S/c1-23-12-4-10-18(17(21)22)9-3-11-19(13-18)16(20)14-5-7-15(24-2)8-6-14/h5-8H,3-4,9-13H2,1-2H3,(H,21,22)
• InChIKey: FQUIIDKVXBVWQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-[4-(methylsulfanyl)benzoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-[4-(methylsulfanyl)benzoyl]piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-[4-(methylthio)benzoyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0694494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3371384
• LogD (pH = 7.4): -0.33782175
• Log P: 2.780073
• 摩尔折射率: 96.2995 cm^3
• 极化性: 36.955997 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: 1.72
• LOG S: -3.23
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7