1-(1-benzyl-1H-pyrazole-4-carbonyl)-N-(4-methoxyphenyl)piperidin-3-amine

• ChemBase ID: 830908
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(C(=O)N2CC(Nc3ccc(cc3)OC)CCC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-29-22-11-9-20(10-12-22)25-21-8-5-13-26(17-21)23(28)19-14-24-27(16-19)15-18-6-3-2-4-7-18/h2-4,6-7,9-12,14,16,21,25H,5,8,13,15,17H2,1H3
• InChIKey: JHOHIPHEQAIYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzyl-1H-pyrazole-4-carbonyl)-N-(4-methoxyphenyl)piperidin-3-amine
• IUPAC Traditional name: 1-(1-benzylpyrazole-4-carbonyl)-N-(4-methoxyphenyl)piperidin-3-amine
• Synonyms: 1-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-N-(4-methoxyphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.642445
• LogD (pH = 7.4): 2.9988372
• Log P: 3.0059638
• Molar Refractivity: 126.403 cm^3
• Polarizability: 43.058643 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -5.56
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5