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

• ChemBase编号: 764582
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1(C(c2cc(SC)ccc2)C(=O)O)CCC(N2CCOCC2)CC1
• Canonical SMILES: CSc1cccc(c1)C(N1CCC(CC1)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H26N2O3S/c1-24-16-4-2-3-14(13-16)17(18(21)22)20-7-5-15(6-8-20)19-9-11-23-12-10-19/h2-4,13,15,17H,5-12H2,1H3,(H,21,22)
• InChIKey: CLGVOSIUNIMOFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5486907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3217223
• LogD (pH = 7.4): -0.7102289
• Log P: -0.7109184
• 摩尔折射率: 97.7151 cm^3
• 极化性: 38.263714 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -5.56
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5