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

• ChemBase编号: 725107
• 分子式: C18H21NO2S
• 平均质量: 315.42984
• 单一同位素质量: 315.12929992
• SMILES: c1(C(=O)C2CN(Cc3c(O)cccc3)CCC2)c(ccs1)C
• Canonical SMILES: Oc1ccccc1CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C18H21NO2S/c1-13-8-10-22-18(13)17(21)15-6-4-9-19(12-15)11-14-5-2-3-7-16(14)20/h2-3,5,7-8,10,15,20H,4,6,9,11-12H2,1H3
• InChIKey: OBOFSBKZBKENJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.101172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.166961
• LogD (pH = 7.4): 2.879133
• Log P: 3.3868515
• 摩尔折射率: 90.5577 cm^3
• 极化性: 34.686867 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: 3.69
• LOG S: -3.37
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4