1-{2-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]-2-oxoethyl}azepan-2-one

• ChemBase编号: 497732
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: c1(C(=O)C2CN(C(=O)CN3C(=O)CCCCC3)CCC2)c(ccs1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1sccc1C)CN1CCCCCC1=O
• InChI: InChI=1S/C19H26N2O3S/c1-14-8-11-25-19(14)18(24)15-6-5-10-20(12-15)17(23)13-21-9-4-2-3-7-16(21)22/h8,11,15H,2-7,9-10,12-13H2,1H3
• InChIKey: BWOXPXCLOCNSGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.47773
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0611567
• LogD (pH = 7.4): 2.0611567
• Log P: 2.0611567
• 摩尔折射率: 98.0329 cm^3
• 极化性: 37.585068 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 2.36
• LOG S: -3.86
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4