[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](1-{1-[3-(furan-2-yl)benzoyl]piperidin-4-yl}-2-phenylethyl)methylamine

• ChemBase ID: 612759
• Molecular Formular: C31H36N4O2
• Molecular Mass: 496.64314
• Monoisotopic Mass: 496.28382641
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(C(=O)c2cc(c3occc3)ccc2)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1cccc(c1)c1ccco1)Cc1ccccc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C31H36N4O2/c1-23-28(22-34(3)32-23)21-33(2)29(19-24-9-5-4-6-10-24)25-14-16-35(17-15-25)31(36)27-12-7-11-26(20-27)30-13-8-18-37-30/h4-13,18,20,22,25,29H,14-17,19,21H2,1-3H3
• InChIKey: OCMVEVOGZHNYNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl](1-{1-[3-(furan-2-yl)benzoyl]piperidin-4-yl}-2-phenylethyl)methylamine
• IUPAC Traditional name: [(1,3-dimethylpyrazol-4-yl)methyl](1-{1-[3-(furan-2-yl)benzoyl]piperidin-4-yl}-2-phenylethyl)methylamine
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-{1-[3-(2-furyl)benzoyl]-4-piperidinyl}-N-methyl-2-phenylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4662797
• LogD (pH = 7.4): 2.8290563
• Log P: 4.822722
• Molar Refractivity: 159.8713 cm^3
• Polarizability: 57.821102 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.55
• LOG S: -6.38
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 8