4-phenoxy-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 696158
• 分子式: C17H19NO3S
• 平均质量: 317.40266
• 单一同位素质量: 317.10856447
• SMILES: C1(C(=O)O)(Oc2ccccc2)CCN(Cc2sccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cccs1)Oc1ccccc1
• InChI: InChI=1S/C17H19NO3S/c19-16(20)17(21-14-5-2-1-3-6-14)8-10-18(11-9-17)13-15-7-4-12-22-15/h1-7,12H,8-11,13H2,(H,19,20)
• InChIKey: LEHRMVUYSXPPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxy-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-phenoxy-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-phenoxy-1-(2-thienylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7997897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4529135
• LogD (pH = 7.4): 0.4402709
• Log P: 0.45720968
• 摩尔折射率: 85.5992 cm^3
• 极化性: 33.456894 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -6.21
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5