4-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 734009
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: c1(scc(c1)CN1CC(c2ccc(C(=O)O)cc2)CCC1)C(=O)C
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H21NO3S/c1-13(21)18-9-14(12-24-18)10-20-8-2-3-17(11-20)15-4-6-16(7-5-15)19(22)23/h4-7,9,12,17H,2-3,8,10-11H2,1H3,(H,22,23)
• InChIKey: GCETVDDNXWLTAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(5-acetyl-3-thienyl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9304743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67994034
• LogD (pH = 7.4): 0.62155133
• Log P: 0.68445545
• 摩尔折射率: 95.8582 cm^3
• 极化性: 36.42033 Å^3
• 极化表面积: 57.61 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: 2.96
• LOG S: -4.23
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5