N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1-phenyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 411971
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(cn(nc1)c1ccccc1)C(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-24-12-9-19(10-13-24)25-11-5-6-18(16-25)23-21(27)17-14-22-26(15-17)20-7-3-2-4-8-20/h2-4,7-8,14-15,18-19H,5-6,9-13,16H2,1H3,(H,23,27)
• InChIKey: DMMDMBCOAQYTMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1-phenyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide
• Synonyms: N-(1'-methyl-1,4'-bipiperidin-3-yl)-1-phenyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.403751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.999628
• LogD (pH = 7.4): -0.34775373
• Log P: 1.6443958
• Molar Refractivity: 109.0762 cm^3
• Polarizability: 42.1031 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -3.51
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4