1-methyl-3-({4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 549075
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCC(c2n(ccn2)C(C)C)CC1
• Canonical SMILES: Cn1c(=O)c(CN2CCC(CC2)c2nccn2C(C)C)cc2c1cccc2
• InChI: InChI=1S/C22H28N4O/c1-16(2)26-13-10-23-21(26)17-8-11-25(12-9-17)15-19-14-18-6-4-5-7-20(18)24(3)22(19)27/h4-7,10,13-14,16-17H,8-9,11-12,15H2,1-3H3
• InChIKey: KFDHYQFKPWTGGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-({4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]methyl}-1-methylquinolin-2-one
• 别名: 3-{[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}-1-methyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0816597
• LogD (pH = 7.4): 1.2047387
• Log P: 2.55609
• 摩尔折射率: 109.5095 cm^3
• 极化性: 41.61944 Å^3
• 极化表面积: 41.37 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: 3.04
• LOG S: -4.45
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4