7-methyl-3-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 623009
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCC(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C22H31N3O/c1-16-3-4-19-14-20(22(26)23-21(19)13-16)15-25-11-7-18(8-12-25)17-5-9-24(2)10-6-17/h3-4,13-14,17-18H,5-12,15H2,1-2H3,(H,23,26)
• InChIKey: UVTJOLCIOMMCNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-3-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 7-methyl-3-[(1'-methyl-4,4'-bipiperidin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.559529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3994126
• LogD (pH = 7.4): -0.2857638
• Log P: 3.0461662
• 摩尔折射率: 110.5441 cm^3
• 极化性: 41.631744 Å^3
• 极化表面积: 35.58 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: 3.68
• LOG S: -4.92
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3