dimethyl(3-{2-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase ID: 570570
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1noc2c1CCCC2)C
• InChI: InChI=1S/C21H31N5O2/c1-24(2)11-6-13-25-14-10-22-20(25)16-7-5-12-26(15-16)21(27)19-17-8-3-4-9-18(17)28-23-19/h10,14,16H,3-9,11-13,15H2,1-2H3
• InChIKey: YKQPQJMRVUNBIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(3-{2-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC Traditional name: dimethyl(3-{2-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)amine
• Synonyms: N,N-dimethyl-3-{2-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.11281
• LogD (pH = 7.4): -0.2993825
• Log P: 1.9704665
• Molar Refractivity: 110.3324 cm^3
• Polarizability: 41.192413 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.54
• LOG S: -2.47
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6