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

• ChemBase ID: 536698
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: n1c([nH]c2c1ccc(c2)NC(=O)NCCN1CCCCC1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]c(n2)C)NCCN1CCCCC1
• InChI: InChI=1S/C16H23N5O/c1-12-18-14-6-5-13(11-15(14)19-12)20-16(22)17-7-10-21-8-3-2-4-9-21/h5-6,11H,2-4,7-10H2,1H3,(H,18,19)(H2,17,20,22)
• InChIKey: KSFFIKMHXDLRHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.374955
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1919343
• LogD (pH = 7.4): 0.33768824
• Log P: 1.3794203
• Molar Refractivity: 88.0067 cm^3
• Polarizability: 34.2695 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.88
• LOG S: -3.0
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4