3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase编号: 612625
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(C(C2CC2)NC(=O)Nc2c(OC3CCN(CC3)C)cccc2)n(ccn1)C
• Canonical SMILES: CN1CCC(CC1)Oc1ccccc1NC(=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C21H29N5O2/c1-25-12-9-16(10-13-25)28-18-6-4-3-5-17(18)23-21(27)24-19(15-7-8-15)20-22-11-14-26(20)2/h3-6,11,14-16,19H,7-10,12-13H2,1-2H3,(H2,23,24,27)
• InChIKey: XVRUCQFBXQRJFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC传统名: 3-[cyclopropyl(1-methylimidazol-2-yl)methyl]-1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-N'-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

理论计算性质

JChem

• Acid pKa: 11.937666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5340703
• LogD (pH = 7.4): 0.70434505
• Log P: 1.8656007
• 摩尔折射率: 109.8871 cm^3
• 极化性: 41.83328 Å^3
• 极化表面积: 71.42 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.61
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6