2,6-dimethyl-4-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]quinoline

• ChemBase ID: 326654
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(C(=O)N2CCC(Cn3nccc3)CC2)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H24N4O/c1-15-4-5-20-18(12-15)19(13-16(2)23-20)21(26)24-10-6-17(7-11-24)14-25-9-3-8-22-25/h3-5,8-9,12-13,17H,6-7,10-11,14H2,1-2H3
• InChIKey: PUMIVHLTKLOVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]quinoline
• IUPAC Traditional name: 2,6-dimethyl-4-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]quinoline
• Synonyms: 2,6-dimethyl-4-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7667465
• LogD (pH = 7.4): 2.771961
• Log P: 2.7720277
• Molar Refractivity: 113.7262 cm^3
• Polarizability: 39.960438 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.17
• LOG S: -3.59
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3