6-methyl-3-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 391805
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C22H28N4O/c1-16-6-7-21-18(13-16)14-19(22(27)24-21)15-26-10-4-3-5-20(26)8-11-25-12-9-23-17(25)2/h6-7,9,12-14,20H,3-5,8,10-11,15H2,1-2H3,(H,24,27)
• InChIKey: YKVVCLSEQNJJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-3-({2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1H-quinolin-2-one
• 别名: 6-methyl-3-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.870888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1447747
• LogD (pH = 7.4): 1.0372434
• Log P: 2.9341743
• 摩尔折射率: 111.2378 cm^3
• 极化性: 41.54286 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.1
• LOG S: -4.5
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5