1-[2-(methylsulfanyl)acetyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 681960
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(C(=O)CSC)CC1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C19H21NO4S/c1-25-13-17(21)20-10-8-19(9-11-20,18(22)23)24-16-7-6-14-4-2-3-5-15(14)12-16/h2-7,12H,8-11,13H2,1H3,(H,22,23)
• InChIKey: PXJRKGKBTFNBTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylsulfanyl)acetyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(methylsulfanyl)acetyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[(methylthio)acetyl]-4-(2-naphthyloxy)-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.911369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78371805
• LogD (pH = 7.4): -0.8292236
• Log P: 2.3784568
• 摩尔折射率: 97.2983 cm^3
• 极化性: 39.128674 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.61
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5