4-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 340709
• 分子式: C18H21NO2S
• 平均质量: 315.42984
• 单一同位素质量: 315.12929992
• SMILES: c1(C(=O)C2CN(Cc3ccc(cc3)O)CCC2)c(ccs1)C
• Canonical SMILES: Oc1ccc(cc1)CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C18H21NO2S/c1-13-8-10-22-18(13)17(21)15-3-2-9-19(12-15)11-14-4-6-16(20)7-5-14/h4-8,10,15,20H,2-3,9,11-12H2,1H3
• InChIKey: WSORWUCARJFHLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 4-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenol
• 别名: [1-(4-hydroxybenzyl)-3-piperidinyl](3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 9.497074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.845667
• LogD (pH = 7.4): 3.5454092
• Log P: 3.8782094
• 摩尔折射率: 90.5577 cm^3
• 极化性: 34.686626 Å^3
• 极化表面积: 40.54 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: 3.74
• LOG S: -3.32
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4