1-methyl-1-[1-(4-methylpyridin-2-yl)propan-2-yl]-3-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 334674
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C(=O)(Nc1c(CN2CCCCC2)cccc1)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)Nc1ccccc1CN1CCCCC1)C)C
• InChI: InChI=1S/C23H32N4O/c1-18-11-12-24-21(15-18)16-19(2)26(3)23(28)25-22-10-6-5-9-20(22)17-27-13-7-4-8-14-27/h5-6,9-12,15,19H,4,7-8,13-14,16-17H2,1-3H3,(H,25,28)
• InChIKey: BUZGYKODFQRUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-[1-(4-methylpyridin-2-yl)propan-2-yl]-3-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 1-methyl-1-[1-(4-methylpyridin-2-yl)propan-2-yl]-3-[2-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.959583
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87691486
• LogD (pH = 7.4): 2.8352175
• Log P: 3.8718073
• 摩尔折射率: 116.1687 cm^3
• 极化性: 44.18273 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: 3.02
• LOG S: -3.25
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6