N-[1-(pyridin-3-ylmethyl)azepan-4-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide

• ChemBase ID: 608350
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: N1(Cc2c(CC1)cccc2)CC(=O)NC1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(CN1CCc2c(C1)cccc2)NC1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H30N4O/c28-23(18-27-13-9-20-6-1-2-7-21(20)17-27)25-22-8-4-12-26(14-10-22)16-19-5-3-11-24-15-19/h1-3,5-7,11,15,22H,4,8-10,12-14,16-18H2,(H,25,28)
• InChIKey: FWWAGBDNHFXQGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyridin-3-ylmethyl)azepan-4-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(pyridin-3-ylmethyl)azepan-4-yl]acetamide
• Synonyms: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-[1-(3-pyridinylmethyl)-4-azepanyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.446528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5171552
• LogD (pH = 7.4): 0.62202734
• Log P: 1.9002173
• Molar Refractivity: 113.2652 cm^3
• Polarizability: 43.858173 Å^3
• Polar Surface Area: 48.47 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: 2.57
• LOG S: -2.85
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5