1-[2-methoxy-1-(pyridin-2-yl)ethyl]-1-methyl-3-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 849778
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)Nc1c(CN2CCCCC2)cccc1
• Canonical SMILES: COCC(N(C(=O)Nc1ccccc1CN1CCCCC1)C)c1ccccn1
• InChI: InChI=1S/C22H30N4O2/c1-25(21(17-28-2)20-12-6-7-13-23-20)22(27)24-19-11-5-4-10-18(19)16-26-14-8-3-9-15-26/h4-7,10-13,21H,3,8-9,14-17H2,1-2H3,(H,24,27)
• InChIKey: LBRRHZTUTXLMOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.909686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.059904773
• LogD (pH = 7.4): 1.8363211
• Log P: 2.869779
• 摩尔折射率: 112.7981 cm^3
• 极化性: 43.096317 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.31
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7