3-(2-ethyl-1H-1,3-benzodiazol-6-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea

• ChemBase编号: 384639
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1c([nH]c2c1ccc(c2)NC(=O)NC1CN(Cc2cnccc2)CCC1)CC
• Canonical SMILES: CCc1nc2c([nH]1)cc(cc2)NC(=O)NC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C21H26N6O/c1-2-20-25-18-8-7-16(11-19(18)26-20)23-21(28)24-17-6-4-10-27(14-17)13-15-5-3-9-22-12-15/h3,5,7-9,11-12,17H,2,4,6,10,13-14H2,1H3,(H,25,26)(H2,23,24,28)
• InChIKey: BAMSECGSHNVLQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-1,3-benzodiazol-6-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
• IUPAC传统名: 3-(2-ethyl-3H-1,3-benzodiazol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
• 别名: N-(2-ethyl-1H-benzimidazol-6-yl)-N'-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 12.268495
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.49188307
• LogD (pH = 7.4): 1.828555
• Log P: 2.2019553
• 摩尔折射率: 110.1585 cm^3
• 极化性: 42.96656 Å^3
• 极化表面积: 85.94 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: 4
• 质子供体: 3
• Log P: 1.63
• LOG S: -2.05
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 5