2-(2-ethoxyphenyl)-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 721015
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1(C(c2c(OCC)cccc2)C(=O)O)CCC(N2CCSCC2)CC1
• Canonical SMILES: CCOc1ccccc1C(N1CCC(CC1)N1CCSCC1)C(=O)O
• InChI: InChI=1S/C19H28N2O3S/c1-2-24-17-6-4-3-5-16(17)18(19(22)23)21-9-7-15(8-10-21)20-11-13-25-14-12-20/h3-6,15,18H,2,7-14H2,1H3,(H,22,23)
• InChIKey: UYTFINSXBAHEFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5729991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9555728
• LogD (pH = 7.4): -0.6609838
• Log P: -0.58331555
• 摩尔折射率: 102.4536 cm^3
• 极化性: 40.107826 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -6.47
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6