3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[4-(1H-indol-2-yl)phenyl]urea

• ChemBase编号: 435093
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1([nH]c2c(c1)cccc2)c1ccc(NC(=O)NCC2N(CCN(C2)C)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1cc2c([nH]1)cccc2)NCC1CN(C)CCN1C
• InChI: InChI=1S/C22H27N5O/c1-26-11-12-27(2)19(15-26)14-23-22(28)24-18-9-7-16(8-10-18)21-13-17-5-3-4-6-20(17)25-21/h3-10,13,19,25H,11-12,14-15H2,1-2H3,(H2,23,24,28)
• InChIKey: VSQHACNOKPMMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[4-(1H-indol-2-yl)phenyl]urea
• IUPAC传统名: 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[4-(1H-indol-2-yl)phenyl]urea
• 别名: N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-[4-(1H-indol-2-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.461934
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.25045338
• LogD (pH = 7.4): 2.0117493
• Log P: 2.6926064
• 摩尔折射率: 114.334 cm^3
• 极化性: 45.950825 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.61
• LOG S: -4.18
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4