3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase ID: 768962
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H24N4O2/c1-13-5-4-7-16-18(13)23-20(22-16)14-9-11-25(12-10-14)21(26)19-15-6-2-3-8-17(15)27-24-19/h4-5,7,14H,2-3,6,8-12H2,1H3,(H,22,23)
• InChIKey: QTVHWRMQLMEAFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC Traditional name: 3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• Synonyms: 3-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.074982
• LogD (pH = 7.4): 3.4232056
• Log P: 3.4304283
• Molar Refractivity: 103.7021 cm^3
• Polarizability: 39.78426 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.77
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2