N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[2-(piperidin-1-yl)ethyl]quinoline-4-carboxamide

• ChemBase ID: 832092
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(c2nc3c(c(C(=O)N(CCN4CCCCC4)C)c2)cccc3)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(CCN1CCCCC1)C
• InChI: InChI=1S/C22H27N5O/c1-25(12-13-27-10-6-3-7-11-27)22(28)19-14-21(17-15-23-26(2)16-17)24-20-9-5-4-8-18(19)20/h4-5,8-9,14-16H,3,6-7,10-13H2,1-2H3
• InChIKey: JCPDOROHBTXFLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[2-(piperidin-1-yl)ethyl]quinoline-4-carboxamide
• IUPAC Traditional name: N-methyl-2-(1-methylpyrazol-4-yl)-N-[2-(piperidin-1-yl)ethyl]quinoline-4-carboxamide
• Synonyms: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(2-piperidin-1-ylethyl)quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.09484299
• LogD (pH = 7.4): 1.66073
• Log P: 2.7588394
• Molar Refractivity: 122.6798 cm^3
• Polarizability: 44.889137 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.13
• LOG S: -4.62
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5