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

• ChemBase编号: 668765
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: N1(C2CCN(Cc3cc(SC)ccc3)CC2)CCC(C(=O)O)CC1
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C19H28N2O2S/c1-24-18-4-2-3-15(13-18)14-20-9-7-17(8-10-20)21-11-5-16(6-12-21)19(22)23/h2-4,13,16-17H,5-12,14H2,1H3,(H,22,23)
• InChIKey: YFZIJWAGTSOGFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)piperidine-4-carboxylic acid
• 别名: 1'-[3-(methylthio)benzyl]-1,4'-bipiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.023742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3476914
• LogD (pH = 7.4): -0.17167258
• Log P: -0.10888439
• 摩尔折射率: 101.1926 cm^3
• 极化性: 39.414585 Å^3
• 极化表面积: 43.78 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: 2.82
• LOG S: -6.22
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5