1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 483362
• 分子式: C23H35N3OS
• 平均质量: 401.6085
• 单一同位素质量: 401.25008376
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(CC2)Cc2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H35N3OS/c1-28-22-6-4-19(5-7-22)18-24-14-10-21(11-15-24)25-16-8-20(9-17-25)23(27)26-12-2-3-13-26/h4-7,20-21H,2-3,8-18H2,1H3
• InChIKey: FHFIINYKYAZHMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9334841
• LogD (pH = 7.4): 0.23891266
• Log P: 2.6889834
• 摩尔折射率: 120.3492 cm^3
• 极化性: 46.76471 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.55
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4