1-(3-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 456436
• 分子式: C20H23NO2S
• 平均质量: 341.46712
• 单一同位素质量: 341.14494998
• SMILES: c1(C(=O)C2CN(Cc3cc(C(=O)C)ccc3)CCC2)c(ccs1)C
• Canonical SMILES: CC(=O)c1cccc(c1)CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C20H23NO2S/c1-14-8-10-24-20(14)19(23)18-7-4-9-21(13-18)12-16-5-3-6-17(11-16)15(2)22/h3,5-6,8,10-11,18H,4,7,9,12-13H2,1-2H3
• InChIKey: HLORNTWUWPMJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-[3-({3-[(3-methyl-2-thienyl)carbonyl]-1-piperidinyl}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.454775
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.460172
• LogD (pH = 7.4): 3.760496
• Log P: 3.88185
• 摩尔折射率: 98.9796 cm^3
• 极化性: 37.81709 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.19
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5