N-(2-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}quinolin-5-yl)acetamide

• ChemBase ID: 758114
• Molecular Formular: C26H31N3O3
• Molecular Mass: 433.54264
• Monoisotopic Mass: 433.23654187
• SMILES: n1c2c(c(NC(=O)C)ccc2)ccc1CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc2c(n1)cccc2NC(=O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H31N3O3/c1-19(31)27-24-8-4-9-25-23(24)11-10-21(28-25)16-29-13-5-12-26(17-29,18-30)15-20-6-3-7-22(14-20)32-2/h3-4,6-11,14,30H,5,12-13,15-18H2,1-2H3,(H,27,31)
• InChIKey: RHTOKHOXDMCBIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}quinolin-5-yl)acetamide
• IUPAC Traditional name: N-(2-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}quinolin-5-yl)acetamide
• Synonyms: N-(2-{[3-(hydroxymethyl)-3-(3-methoxybenzyl)-1-piperidinyl]methyl}-5-quinolinyl)acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.519274
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.70516527
• LogD (pH = 7.4): 2.4631164
• Log P: 3.1247494
• Molar Refractivity: 126.8084 cm^3
• Polarizability: 50.02443 Å^3
• Polar Surface Area: 74.69 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 3.08
• LOG S: -3.82
• Polar Surface Area: 74.69 Å^2