N-methyl-1-[2-(1H-pyrazol-1-yl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase ID: 368990
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1ccccc1n1cccn1)CCc1ccccn1
• InChI: InChI=1S/C23H27N5O/c1-26(17-12-19-8-4-5-13-24-19)20-9-6-15-27(18-20)23(29)21-10-2-3-11-22(21)28-16-7-14-25-28/h2-5,7-8,10-11,13-14,16,20H,6,9,12,15,17-18H2,1H3
• InChIKey: QXIOVZZAHACGTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-[2-(1H-pyrazol-1-yl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC Traditional name: N-methyl-1-[2-(pyrazol-1-yl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• Synonyms: N-methyl-1-[2-(1H-pyrazol-1-yl)benzoyl]-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.23527634
• LogD (pH = 7.4): 1.5184377
• Log P: 2.666551
• Molar Refractivity: 115.1547 cm^3
• Polarizability: 44.40208 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.82
• LOG S: -3.67
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6