3-[(5-ethylpyridin-2-yl)methyl]-3-methyl-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea

• ChemBase编号: 662406
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C(=O)(N(Cc1ncc(cc1)CC)C)Nc1cc(CN2C(C)CCCC2)ccc1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)Nc1cccc(c1)CN1CCCCC1C)C
• InChI: InChI=1S/C23H32N4O/c1-4-19-11-12-22(24-15-19)17-26(3)23(28)25-21-10-7-9-20(14-21)16-27-13-6-5-8-18(27)2/h7,9-12,14-15,18H,4-6,8,13,16-17H2,1-3H3,(H,25,28)
• InChIKey: QZMOSYMAGIUXGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-ethylpyridin-2-yl)methyl]-3-methyl-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea
• IUPAC传统名: 3-[(5-ethylpyridin-2-yl)methyl]-3-methyl-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-N'-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.3221035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8287215
• LogD (pH = 7.4): 2.4692695
• Log P: 4.0793633
• 摩尔折射率: 116.0703 cm^3
• 极化性: 44.181644 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.46
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6