{2-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-oxoethyl}urea

• ChemBase ID: 680333
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)CNC(=O)N)CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H21N5O2/c17-16(23)18-9-15(22)21-7-3-4-11(10-21)8-14-19-12-5-1-2-6-13(12)20-14/h1-2,5-6,11H,3-4,7-10H2,(H,19,20)(H3,17,18,23)
• InChIKey: YIXVPXHDHUHRJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-oxoethylurea
• Synonyms: N-{2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827575
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.31129918
• LogD (pH = 7.4): -0.080218196
• Log P: -0.07618467
• Molar Refractivity: 85.385 cm^3
• Polarizability: 34.042057 Å^3
• Polar Surface Area: 104.11 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: 0.48
• LOG S: -1.91
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4