1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methyl-3-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 736549
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: C(=O)(Nc1c(c(N2CCCC2)ccc1)C)N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Nc1cccc(c1C)N1CCCC1)C
• InChI: InChI=1S/C22H36N4O2/c1-18-20(7-6-8-21(18)26-11-4-5-12-26)23-22(27)24(2)17-19-9-13-25(14-10-19)15-16-28-3/h6-8,19H,4-5,9-17H2,1-3H3,(H,23,27)
• InChIKey: JCVSBMFKUAGPNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methyl-3-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methyl-3-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-N'-(2-methyl-3-pyrrolidin-1-ylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.521916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3681303
• LogD (pH = 7.4): 1.3506762
• Log P: 2.7924569
• 摩尔折射率: 117.7145 cm^3
• 极化性: 43.94825 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.25
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7