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

• ChemBase编号: 677192
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: N1(C(C(=O)O)c2ccc(cc2)O)CCC(N2CCSCC2)CC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C17H24N2O3S/c20-15-3-1-13(2-4-15)16(17(21)22)19-7-5-14(6-8-19)18-9-11-23-12-10-18/h1-4,14,16,20H,5-12H2,(H,21,22)
• InChIKey: FGFXQMXLOGKSDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.477459
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5819893
• LogD (pH = 7.4): -1.2019203
• Log P: -1.1088593
• 摩尔折射率: 93.2227 cm^3
• 极化性: 36.356308 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -4.68
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4