1-{1-[(4-methanesulfonylphenyl)methyl]piperidin-4-yl}-3-phenylpropan-1-ol

• ChemBase编号: 637802
• 分子式: C22H29NO3S
• 平均质量: 387.53556
• 单一同位素质量: 387.18681479
• SMILES: S(=O)(=O)(c1ccc(CN2CCC(CC2)C(CCc2ccccc2)O)cc1)C
• Canonical SMILES: OC(C1CCN(CC1)Cc1ccc(cc1)S(=O)(=O)C)CCc1ccccc1
• InChI: InChI=1S/C22H29NO3S/c1-27(25,26)21-10-7-19(8-11-21)17-23-15-13-20(14-16-23)22(24)12-9-18-5-3-2-4-6-18/h2-8,10-11,20,22,24H,9,12-17H2,1H3
• InChIKey: UQOKDVYDYWZGAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methanesulfonylphenyl)methyl]piperidin-4-yl}-3-phenylpropan-1-ol
• IUPAC传统名: 1-{1-[(4-methanesulfonylphenyl)methyl]piperidin-4-yl}-3-phenylpropan-1-ol
• 别名: 1-{1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}-3-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.935258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1225479
• LogD (pH = 7.4): 3.0118968
• Log P: 3.0510814
• 摩尔折射率: 110.7854 cm^3
• 极化性: 43.812958 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.96
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 7