2-methoxy-5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 553396
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(N2CCSCC2)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H26N2O3S/c1-23-17-3-2-14(12-16(17)18(21)22)13-19-6-4-15(5-7-19)20-8-10-24-11-9-20/h2-3,12,15H,4-11,13H2,1H3,(H,21,22)
• InChIKey: YUJOIODSRNWUDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-methoxy-5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-methoxy-5-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2037868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0190027
• LogD (pH = 7.4): -0.98918885
• Log P: -0.9579419
• 摩尔折射率: 99.1313 cm^3
• 极化性: 38.241726 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: 1.96
• LOG S: -3.43
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5