3-ethyl-1-({1-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-3-yl}methyl)urea

• ChemBase编号: 428886
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1CC(CNC(=O)NCC)CCC1
• Canonical SMILES: CCNC(=O)NCC1CCCN(C1)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C19H26N4O2/c1-2-20-19(25)21-11-14-6-5-9-23(12-14)13-16-10-15-7-3-4-8-17(15)22-18(16)24/h3-4,7-8,10,14H,2,5-6,9,11-13H2,1H3,(H,22,24)(H2,20,21,25)
• InChIKey: RBKWCISLNZIWBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.541817
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7085105
• LogD (pH = 7.4): 0.035259724
• Log P: 1.1997886
• 摩尔折射率: 101.0046 cm^3
• 极化性: 37.708225 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 1.75
• LOG S: -3.19
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5