4-[4-(piperazin-1-ylmethyl)phenoxy]thiane-4-carboxylic acid

• ChemBase编号: 336760
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: C1(C(=O)O)(Oc2ccc(CN3CCNCC3)cc2)CCSCC1
• Canonical SMILES: OC(=O)C1(CCSCC1)Oc1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C17H24N2O3S/c20-16(21)17(5-11-23-12-6-17)22-15-3-1-14(2-4-15)13-19-9-7-18-8-10-19/h1-4,18H,5-13H2,(H,20,21)
• InChIKey: WXZQBHRIHWJXRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(piperazin-1-ylmethyl)phenoxy]thiane-4-carboxylic acid
• IUPAC传统名: 4-[4-(piperazin-1-ylmethyl)phenoxy]thiane-4-carboxylic acid
• 别名: 4-[4-(piperazin-1-ylmethyl)phenoxy]tetrahydro-2H-thiopyran-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.172268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.74952155
• LogD (pH = 7.4): -0.7160788
• Log P: -0.7135765
• 摩尔折射率: 92.3968 cm^3
• 极化性: 36.427505 Å^3
• 极化表面积: 61.8 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: 2
• Log P: -0.6
• LOG S: -3.21
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6