N-cyclohexyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)butanamide

• ChemBase ID: 464399
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: N1(C(C(=O)NC2CCCCC2)CC)Cc2c(CC1)cccc2
• Canonical SMILES: CCC(N1CCc2c(C1)cccc2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C19H28N2O/c1-2-18(19(22)20-17-10-4-3-5-11-17)21-13-12-15-8-6-7-9-16(15)14-21/h6-9,17-18H,2-5,10-14H2,1H3,(H,20,22)
• InChIKey: RQVMFIHAQZRGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)butanamide
• IUPAC Traditional name: N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanamide
• Synonyms: N-cyclohexyl-2-(3,4-dihydroisoquinolin-2(1H)-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.776479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6270453
• LogD (pH = 7.4): 3.3105154
• Log P: 3.739805
• Molar Refractivity: 90.7459 cm^3
• Polarizability: 35.48104 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.18
• LOG S: -4.96
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4