1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase ID: 650502
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(C(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)cn(nc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)C(=O)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C21H30N4O/c1-15(2)17-7-9-19(10-8-17)23-20-6-5-11-24(14-20)21(26)18-12-22-25(13-18)16(3)4/h7-10,12-13,15-16,20,23H,5-6,11,14H2,1-4H3
• InChIKey: HHMZSPDFNQAUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC Traditional name: N-(4-isopropylphenyl)-1-(1-isopropylpyrazole-4-carbonyl)piperidin-3-amine
• Synonyms: N-(4-isopropylphenyl)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3570573
• LogD (pH = 7.4): 3.4561317
• Log P: 3.4575539
• Molar Refractivity: 118.6854 cm^3
• Polarizability: 40.078136 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.9
• LOG S: -5.82
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3