(3S,4R)-1-[(4-methylphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 515194
• 分子式: C18H23NOS
• 平均质量: 301.44632
• 单一同位素质量: 301.15003536
• SMILES: c1([C@H]2[C@@H](CN(CC2)Cc2ccc(cc2)C)O)c(ccs1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C18H23NOS/c1-13-3-5-15(6-4-13)11-19-9-7-16(17(20)12-19)18-14(2)8-10-21-18/h3-6,8,10,16-17,20H,7,9,11-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: BZJHGGDLIBUFQF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(4-methylphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-[(4-methylphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-(4-methylbenzyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.35188
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1611363
• LogD (pH = 7.4): 2.888035
• Log P: 4.128606
• 摩尔折射率: 89.6983 cm^3
• 极化性: 34.482845 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.07
• LOG S: -3.86
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3