N-[1-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 429890
• Molecular Formular: C30H34N4O2
• Molecular Mass: 482.61656
• Monoisotopic Mass: 482.26817635
• SMILES: c1(C(=O)N(C(C2CCN(Cc3cc(c4occc4)ccc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)Cc1cccc(c1)c1ccco1)Cc1ccccc1)C
• InChI: InChI=1S/C30H34N4O2/c1-32-16-15-27(31-32)30(35)33(2)28(21-23-8-4-3-5-9-23)25-13-17-34(18-14-25)22-24-10-6-11-26(20-24)29-12-7-19-36-29/h3-12,15-16,19-20,25,28H,13-14,17-18,21-22H2,1-2H3
• InChIKey: DNERCHDTHBAQAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[1-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
• Synonyms: N-(1-{1-[3-(2-furyl)benzyl]-4-piperidinyl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.017947
• LogD (pH = 7.4): 3.7078815
• Log P: 5.077202
• Molar Refractivity: 154.9078 cm^3
• Polarizability: 56.14685 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.85
• LOG S: -5.75
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 8