2-(2-methoxy-5-methylphenyl)-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 650955
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: c1(C(N2CCC(N3CCSCC3)CC2)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCC(CC1)N1CCSCC1)C(=O)O)C
• InChI: InChI=1S/C19H28N2O3S/c1-14-3-4-17(24-2)16(13-14)18(19(22)23)21-7-5-15(6-8-21)20-9-11-25-12-10-20/h3-4,13,15,18H,5-12H2,1-2H3,(H,22,23)
• InChIKey: ZBRZRLOYKIUNLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.590851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8676506
• LogD (pH = 7.4): -0.5224918
• Log P: -0.43051094
• 摩尔折射率: 102.7462 cm^3
• 极化性: 40.030594 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: 2.91
• LOG S: -6.41
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5