3-[3-(3-methylthiophene-2-carbonyl)piperidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 629782
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: c1(C(=O)N2CC(C(=O)c3c(ccs3)C)CCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C21H24N2O3S/c1-13-8-10-27-19(13)18(24)15-6-4-9-23(12-15)21(26)16-11-14-5-2-3-7-17(14)22-20(16)25/h8,10-11,15H,2-7,9,12H2,1H3,(H,22,25)
• InChIKey: UBTSKLJURAEZJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-methylthiophene-2-carbonyl)piperidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[3-(3-methylthiophene-2-carbonyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-({3-[(3-methyl-2-thienyl)carbonyl]piperidin-1-yl}carbonyl)-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.963455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6028717
• LogD (pH = 7.4): 2.6027684
• Log P: 2.6028736
• 摩尔折射率: 107.1352 cm^3
• 极化性: 40.043922 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.81
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 3