[1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol

• ChemBase编号: 649120
• 分子式: C19H30N2OS
• 平均质量: 334.5193
• 单一同位素质量: 334.20788459
• SMILES: N1(C2CN(Cc3ccc(SC)cc3)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H30N2OS/c1-23-19-6-4-16(5-7-19)13-20-10-2-3-18(14-20)21-11-8-17(15-22)9-12-21/h4-7,17-18,22H,2-3,8-15H2,1H3
• InChIKey: YDLYTOPGZWEAPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8092276
• LogD (pH = 7.4): 0.60511667
• Log P: 2.8057292
• 摩尔折射率: 101.1322 cm^3
• 极化性: 39.545547 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 2.85
• LOG S: -2.49
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4