4-[2-methyl-4-(piperazin-1-ylmethyl)phenoxy]thiane-4-carboxylic acid

• ChemBase编号: 358079
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: C1(Oc2c(cc(CN3CCNCC3)cc2)C)(C(=O)O)CCSCC1
• Canonical SMILES: Cc1cc(ccc1OC1(CCSCC1)C(=O)O)CN1CCNCC1
• InChI: InChI=1S/C18H26N2O3S/c1-14-12-15(13-20-8-6-19-7-9-20)2-3-16(14)23-18(17(21)22)4-10-24-11-5-18/h2-3,12,19H,4-11,13H2,1H3,(H,21,22)
• InChIKey: AEKILUFSOMRRLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2705162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2410348
• LogD (pH = 7.4): -0.20418063
• Log P: -0.20177673
• 摩尔折射率: 97.438 cm^3
• 极化性: 38.191692 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: -0.11
• LOG S: -3.73
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7