1-[(5-cyclohexylthiophen-2-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 528489
• 分子式: C21H28N2OS
• 平均质量: 356.52482
• 单一同位素质量: 356.19223453
• SMILES: s1c(ccc1CN1CCC(c2cnccc2)(CC1)O)C1CCCCC1
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc(s1)C1CCCCC1)c1cccnc1
• InChI: InChI=1S/C21H28N2OS/c24-21(18-7-4-12-22-15-18)10-13-23(14-11-21)16-19-8-9-20(25-19)17-5-2-1-3-6-17/h4,7-9,12,15,17,24H,1-3,5-6,10-11,13-14,16H2
• InChIKey: LGRDUCFIJHSMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclohexylthiophen-2-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[(5-cyclohexylthiophen-2-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(5-cyclohexyl-2-thienyl)methyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.787232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93748516
• LogD (pH = 7.4): 2.7150602
• Log P: 3.8235817
• 摩尔折射率: 103.6129 cm^3
• 极化性: 40.374973 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4