1-(2-methoxyethyl)-6-methyl-3-[({[1-(piperidin-1-yl)cyclopentyl]methyl}amino)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 794777
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: c1(=O)n(c2c(cc1CNCC1(N3CCCCC3)CCCC1)cc(cc2)C)CCOC
• Canonical SMILES: COCCn1c(=O)c(CNCC2(CCCC2)N2CCCCC2)cc2c1ccc(c2)C
• InChI: InChI=1S/C25H37N3O2/c1-20-8-9-23-21(16-20)17-22(24(29)28(23)14-15-30-2)18-26-19-25(10-4-5-11-25)27-12-6-3-7-13-27/h8-9,16-17,26H,3-7,10-15,18-19H2,1-2H3
• InChIKey: WWPUIFHMOKOBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-6-methyl-3-[({[1-(piperidin-1-yl)cyclopentyl]methyl}amino)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-6-methyl-3-[({[1-(piperidin-1-yl)cyclopentyl]methyl}amino)methyl]quinolin-2-one
• 别名: 1-(2-methoxyethyl)-6-methyl-3-[({[1-(1-piperidinyl)cyclopentyl]methyl}amino)methyl]-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27738792
• LogD (pH = 7.4): 1.0453163
• Log P: 3.5156136
• 摩尔折射率: 123.5076 cm^3
• 极化性: 47.83739 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.22
• LOG S: -3.97
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 7