2-[4-(methylsulfanyl)phenyl]-2-[4-(pyridin-3-yloxy)piperidin-1-yl]acetic acid

• ChemBase编号: 589555
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(C(=O)O)c2ccc(SC)cc2)CCC(CC1)Oc1cnccc1
• Canonical SMILES: CSc1ccc(cc1)C(N1CCC(CC1)Oc1cccnc1)C(=O)O
• InChI: InChI=1S/C19H22N2O3S/c1-25-17-6-4-14(5-7-17)18(19(22)23)21-11-8-15(9-12-21)24-16-3-2-10-20-13-16/h2-7,10,13,15,18H,8-9,11-12H2,1H3,(H,22,23)
• InChIKey: YMTPTFVCYHQPFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylsulfanyl)phenyl]-2-[4-(pyridin-3-yloxy)piperidin-1-yl]acetic acid
• IUPAC传统名: [4-(methylsulfanyl)phenyl][4-(pyridin-3-yloxy)piperidin-1-yl]acetic acid
• 别名: [4-(methylthio)phenyl][4-(pyridin-3-yloxy)piperidin-1-yl]acetic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -6.63

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 1.0762706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.101360574
• LogD (pH = 7.4): -0.08460785
• Log P: -0.06978854
• 摩尔折射率: 99.0168 cm^3
• 极化性: 38.779892 Å^3
• 极化表面积: 62.66 Å^2