2-(cyclohex-1-en-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 369402
• 分子式: C18H25NO2S
• 平均质量: 319.4616
• 单一同位素质量: 319.16060005
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CC3=CCCCC3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C18H25NO2S/c1-13-8-10-22-18(13)15-7-9-19(12-16(15)20)17(21)11-14-5-3-2-4-6-14/h5,8,10,15-16,20H,2-4,6-7,9,11-12H2,1H3/t15-,16-/m1/s1
• InChIKey: SHUQTMNGLVPWKY-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-(cyclohex-1-en-1-ylacetyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.362296
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0141296
• LogD (pH = 7.4): 3.01413
• Log P: 3.01413
• 摩尔折射率: 90.943 cm^3
• 极化性: 34.80615 Å^3
• 极化表面积: 40.54 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: 3.12
• LOG S: -4.19
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3