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

• ChemBase编号: 319225
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: c1(scc(c1)CN1CCC(N2CC(C(=O)O)CCC2)CC1)C(=O)C
• Canonical SMILES: OC(=O)C1CCCN(C1)C1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H26N2O3S/c1-13(21)17-9-14(12-24-17)10-19-7-4-16(5-8-19)20-6-2-3-15(11-20)18(22)23/h9,12,15-16H,2-8,10-11H2,1H3,(H,22,23)
• InChIKey: PDFUDFPAIRBTKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6156068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.419456
• LogD (pH = 7.4): -1.0969397
• Log P: -1.0975279
• 摩尔折射率: 95.5724 cm^3
• 极化性: 36.954254 Å^3
• 极化表面积: 60.85 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: 1.42
• LOG S: -5.04
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5