2-(5-fluoro-2-methoxyphenyl)-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 833692
• 分子式: C18H25FN2O3S
• 平均质量: 368.4661032
• 单一同位素质量: 368.15699189
• SMILES: c1(C(N2CCC(N3CCSCC3)CC2)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(C(=O)O)N1CCC(CC1)N1CCSCC1)F
• InChI: InChI=1S/C18H25FN2O3S/c1-24-16-3-2-13(19)12-15(16)17(18(22)23)21-6-4-14(5-7-21)20-8-10-25-11-9-20/h2-3,12,14,17H,4-11H2,1H3,(H,22,23)
• InChIKey: FNSSOBDMNUWHNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methoxyphenyl)-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: (5-fluoro-2-methoxyphenyl)[4-(thiomorpholin-4-yl)piperidin-1-yl]acetic acid
• 别名: (5-fluoro-2-methoxyphenyl)(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.4579452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7780051
• LogD (pH = 7.4): -0.80641615
• Log P: -0.78504705
• 摩尔折射率: 97.9214 cm^3
• 极化性: 37.95577 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: 2.58
• LOG S: -6.16
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5