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

• ChemBase ID: 384639
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-1,3-benzodiazol-6-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
• IUPAC Traditional name: 3-(2-ethyl-3H-1,3-benzodiazol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
• Synonyms: N-(2-ethyl-1H-benzimidazol-6-yl)-N'-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.268495
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.49188307
• LogD (pH = 7.4): 1.828555
• Log P: 2.2019553
• Molar Refractivity: 110.1585 cm^3
• Polarizability: 42.96656 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.63
• LOG S: -2.05
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 5