[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl){2-phenyl-1-[1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]ethyl}amine

• ChemBase ID: 466159
• Molecular Formular: C30H35N5O2
• Molecular Mass: 497.6312
• Monoisotopic Mass: 497.27907539
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N1CCC(C(N(Cc2c(nn(c2)C)C)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1onc(c1)c1ccccc1)Cc1ccccc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C30H35N5O2/c1-22-26(21-34(3)31-22)20-33(2)28(18-23-10-6-4-7-11-23)25-14-16-35(17-15-25)30(36)29-19-27(32-37-29)24-12-8-5-9-13-24/h4-13,19,21,25,28H,14-18,20H2,1-3H3
• InChIKey: ULTVPXSIKFKILV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl){2-phenyl-1-[1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]ethyl}amine
• IUPAC Traditional name: [(1,3-dimethylpyrazol-4-yl)methyl](methyl){2-phenyl-1-[1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]ethyl}amine
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-phenyl-1-{1-[(3-phenyl-5-isoxazolyl)carbonyl]-4-piperidinyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.07643
• LogD (pH = 7.4): 2.4392066
• Log P: 4.4328723
• Molar Refractivity: 158.4279 cm^3
• Polarizability: 56.93271 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.87
• LOG S: -5.54
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 8