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

• ChemBase编号: 378951
• 分子式: C19H30N2OS
• 平均质量: 334.5193
• 单一同位素质量: 334.20788459
• SMILES: N1(C2CCN(Cc3cc(SC)ccc3)CC2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)Cc1cccc(c1)SC
• InChI: InChI=1S/C19H30N2OS/c1-23-19-6-2-4-16(12-19)13-20-10-7-18(8-11-20)21-9-3-5-17(14-21)15-22/h2,4,6,12,17-18,22H,3,5,7-11,13-15H2,1H3
• InChIKey: ROQLEUZUMZCZGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3020303
• LogD (pH = 7.4): -0.370359
• Log P: 2.3898828
• 摩尔折射率: 101.2542 cm^3
• 极化性: 39.545715 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: 2.62
• LOG S: -2.87
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5