1-[6-methyl-3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)quinolin-2-yl]piperidin-3-ol

• ChemBase ID: 339435
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN(CCc1c[nH]nc1)C)N1CC(O)CCC1
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O)CCc1c[nH]nc1
• InChI: InChI=1S/C22H29N5O/c1-16-5-6-21-18(10-16)11-19(14-26(2)9-7-17-12-23-24-13-17)22(25-21)27-8-3-4-20(28)15-27/h5-6,10-13,20,28H,3-4,7-9,14-15H2,1-2H3,(H,23,24)
• InChIKey: ZVFXNYLISFFJJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-methyl-3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)quinolin-2-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[6-methyl-3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)quinolin-2-yl]piperidin-3-ol
• Synonyms: 1-[6-methyl-3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)-2-quinolinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.781665
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.45918912
• LogD (pH = 7.4): 2.209807
• Log P: 3.3810008
• Molar Refractivity: 114.8638 cm^3
• Polarizability: 44.171535 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -1.77
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 6