N-(2-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide

• ChemBase ID: 858225
• Molecular Formular: C26H30N4O
• Molecular Mass: 414.5426
• Monoisotopic Mass: 414.2419616
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2nc3c(cc(NC(=O)C)cc3)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H30N4O/c1-19(31)27-23-10-11-26-21(15-23)8-9-24(28-26)17-29-13-4-7-25(18-29)30-14-12-20-5-2-3-6-22(20)16-30/h2-3,5-6,8-11,15,25H,4,7,12-14,16-18H2,1H3,(H,27,31)
• InChIKey: FYXMZDNHWMCUHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide
• IUPAC Traditional name: N-(2-{[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide
• Synonyms: N-(2-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-6-quinolinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.312737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8375849
• LogD (pH = 7.4): 2.6450567
• Log P: 3.6400502
• Molar Refractivity: 126.0153 cm^3
• Polarizability: 49.569405 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.95
• LOG S: -4.09
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4