N-(2-{1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-2-yl}ethyl)acetamide

• ChemBase编号: 368453
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1cc2cc(C)cc(c2[nH]c1=O)C
• InChI: InChI=1S/C21H29N3O2/c1-14-10-15(2)20-17(11-14)12-18(21(26)23-20)13-24-9-5-4-6-19(24)7-8-22-16(3)25/h10-12,19H,4-9,13H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: CWBTZCHYMGRTOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-2-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]piperidin-2-yl}ethyl)acetamide
• 别名: N-(2-{1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-2-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.018327
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6753149
• LogD (pH = 7.4): 0.98389024
• Log P: 2.4394667
• 摩尔折射率: 107.2914 cm^3
• 极化性: 40.10156 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.64
• LOG S: -4.05
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5