4-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}thiane-4-carboxylic acid

• ChemBase编号: 780224
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: C1(Oc2c(CN3CCN(CC3)C)cccc2)(C(=O)O)CCSCC1
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1OC1(CCSCC1)C(=O)O
• InChI: InChI=1S/C18H26N2O3S/c1-19-8-10-20(11-9-19)14-15-4-2-3-5-16(15)23-18(17(21)22)6-12-24-13-7-18/h2-5H,6-14H2,1H3,(H,21,22)
• InChIKey: LEOGBHKWADXKOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5241797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5669949
• LogD (pH = 7.4): -0.6261751
• Log P: -0.56629
• 摩尔折射率: 97.6915 cm^3
• 极化性: 38.267597 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: -0.03
• LOG S: -3.8
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5