dimethyl[3-(2-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)propyl]amine

• ChemBase ID: 729511
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1onc(c1)C(C)C)C
• InChI: InChI=1S/C20H31N5O2/c1-15(2)17-14-18(27-22-17)20(26)25-11-6-16(7-12-25)19-21-8-13-24(19)10-5-9-23(3)4/h8,13-16H,5-7,9-12H2,1-4H3
• InChIKey: TWAVRYRLGPHJTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[3-(2-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)propyl]amine
• IUPAC Traditional name: (3-{2-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• Synonyms: 3-(2-{1-[(3-isopropylisoxazol-5-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)-N,N-dimethylpropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5897267
• LogD (pH = 7.4): -0.7643349
• Log P: 1.5072542
• Molar Refractivity: 107.0151 cm^3
• Polarizability: 40.151436 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.05
• LOG S: -3.19
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 7