2-(2-{[4-(thian-4-yl)piperazin-1-yl]methyl}phenoxy)propanoic acid

• ChemBase编号: 825792
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1(C2CCSCC2)CCN(Cc2c(OC(C(=O)O)C)cccc2)CC1
• Canonical SMILES: OC(=O)C(Oc1ccccc1CN1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C19H28N2O3S/c1-15(19(22)23)24-18-5-3-2-4-16(18)14-20-8-10-21(11-9-20)17-6-12-25-13-7-17/h2-5,15,17H,6-14H2,1H3,(H,22,23)
• InChIKey: KWCRULDTMIHEGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.58334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23079552
• LogD (pH = 7.4): -0.23848456
• Log P: -0.22812483
• 摩尔折射率: 102.1456 cm^3
• 极化性: 40.10819 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: 1.48
• LOG S: -5.19
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6