3-methyl-N-{1-[1-(quinolin-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

• ChemBase ID: 370276
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: c1(n(ncc1)C1CCN(Cc2nc3c(cc2)cccc3)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C23H29N5O/c1-17(2)15-23(29)26-22-9-12-24-28(22)20-10-13-27(14-11-20)16-19-8-7-18-5-3-4-6-21(18)25-19/h3-9,12,17,20H,10-11,13-16H2,1-2H3,(H,26,29)
• InChIKey: VJNWSDHQDFGPMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{1-[1-(quinolin-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC Traditional name: 3-methyl-N-{2-[1-(quinolin-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl}butanamide
• Synonyms: 3-methyl-N-{1-[1-(2-quinolinylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.519818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99271846
• LogD (pH = 7.4): 2.6909373
• Log P: 3.1506367
• Molar Refractivity: 126.317 cm^3
• Polarizability: 45.53813 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.87
• LOG S: -5.54
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5