4-phenoxy-1-[3-(thiophen-3-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 362586
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: C1(C(=O)O)(CCN(C(=O)CCc2cscc2)CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)CCc1cscc1
• InChI: InChI=1S/C19H21NO4S/c21-17(7-6-15-8-13-25-14-15)20-11-9-19(10-12-20,18(22)23)24-16-4-2-1-3-5-16/h1-5,8,13-14H,6-7,9-12H2,(H,22,23)
• InChIKey: HAJRZCQEPZLLJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxy-1-[3-(thiophen-3-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-phenoxy-1-[3-(thiophen-3-yl)propanoyl]piperidine-4-carboxylic acid
• 别名: 4-phenoxy-1-[3-(3-thienyl)propanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.568152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9086798
• LogD (pH = 7.4): -0.51913726
• Log P: 2.834756
• 摩尔折射率: 94.7966 cm^3
• 极化性: 36.847878 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.62
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6