[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-8-methylquinolin-3-yl]methanol

• ChemBase ID: 722214
• Molecular Formular: C23H31N5O
• Molecular Mass: 393.52514
• Monoisotopic Mass: 393.25286064
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCCC(C1)c1nccn1CCN(C)C)C
• InChI: InChI=1S/C23H31N5O/c1-17-6-4-7-18-14-20(16-29)23(25-21(17)18)28-10-5-8-19(15-28)22-24-9-11-27(22)13-12-26(2)3/h4,6-7,9,11,14,19,29H,5,8,10,12-13,15-16H2,1-3H3
• InChIKey: RHGICLLQXQUPQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-8-methylquinolin-3-yl]methanol
• IUPAC Traditional name: [2-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-8-methylquinolin-3-yl]methanol
• Synonyms: [2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-8-methylquinolin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.685649
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7568612
• LogD (pH = 7.4): 1.6582177
• Log P: 3.2519984
• Molar Refractivity: 118.532 cm^3
• Polarizability: 45.93971 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -1.62
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 6