1-[3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-7-methylquinolin-2-yl]piperidin-4-ol

• ChemBase ID: 453700
• Molecular Formular: C24H33N3O
• Molecular Mass: 379.53832
• Monoisotopic Mass: 379.26236269
• SMILES: c1(nc2c(cc1CNCCC1=CCCCC1)ccc(c2)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(C)ccc2cc1CNCCC1=CCCCC1
• InChI: InChI=1S/C24H33N3O/c1-18-7-8-20-16-21(17-25-12-9-19-5-3-2-4-6-19)24(26-23(20)15-18)27-13-10-22(28)11-14-27/h5,7-8,15-16,22,25,28H,2-4,6,9-14,17H2,1H3
• InChIKey: RXAZPWUVSWPXHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-7-methylquinolin-2-yl]piperidin-4-ol
• IUPAC Traditional name: 1-[3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-7-methylquinolin-2-yl]piperidin-4-ol
• Synonyms: 1-[3-({[2-(1-cyclohexen-1-yl)ethyl]amino}methyl)-7-methyl-2-quinolinyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1367543
• LogD (pH = 7.4): 2.4143207
• Log P: 4.2985506
• Molar Refractivity: 118.0079 cm^3
• Polarizability: 46.13247 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.81
• LOG S: -5.58
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 6