1-(2,3-dimethylphenyl)-3-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}urea

• ChemBase编号: 509971
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)NCC1CN(Cc2nc[nH]c2)CCC1
• Canonical SMILES: O=C(Nc1cccc(c1C)C)NCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H27N5O/c1-14-5-3-7-18(15(14)2)23-19(25)21-9-16-6-4-8-24(11-16)12-17-10-20-13-22-17/h3,5,7,10,13,16H,4,6,8-9,11-12H2,1-2H3,(H,20,22)(H2,21,23,25)
• InChIKey: NNMGMKQUFHUDKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-3-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}urea
• IUPAC传统名: 1-(2,3-dimethylphenyl)-3-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}urea
• 别名: N-(2,3-dimethylphenyl)-N'-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.854473
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.4746007
• LogD (pH = 7.4): 1.9715437
• Log P: 2.344368
• 摩尔折射率: 101.7923 cm^3
• 极化性: 38.12503 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.91
• LOG S: -3.32
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5