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

• ChemBase编号: 824893
• 分子式: C17H27NO2S
• 平均质量: 309.46678
• 单一同位素质量: 309.17625011
• SMILES: s1c(ccc1CN1CCC(CC1)(O)CO)C1CCCCC1
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C17H27NO2S/c19-13-17(20)8-10-18(11-9-17)12-15-6-7-16(21-15)14-4-2-1-3-5-14/h6-7,14,19-20H,1-5,8-13H2
• InChIKey: VUJUZBBCPMKNQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807693
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.12515968
• LogD (pH = 7.4): 1.6440609
• Log P: 2.626679
• 摩尔折射率: 87.4495 cm^3
• 极化性: 34.145138 Å^3
• 极化表面积: 43.7 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: 2
• Log P: 2.5
• LOG S: -2.58
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4