N-({1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase ID: 564686
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccco1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H27N3O3/c26-21(16-24-11-9-18-6-1-2-7-19(18)15-24)25-10-3-5-17(14-25)13-23-22(27)20-8-4-12-28-20/h1-2,4,6-8,12,17H,3,5,9-11,13-16H2,(H,23,27)
• InChIKey: UJNVGVBOBDEUEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N-({1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide
• Synonyms: N-({1-[2-(3,4-dihydroisoquinolin-2(1H)-yl)acetyl]piperidin-3-yl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0257635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19781561
• LogD (pH = 7.4): 1.3008603
• Log P: 1.5195268
• Molar Refractivity: 108.2167 cm^3
• Polarizability: 41.085804 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -4.11
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5