N-[3-(azepan-1-yl)propyl]-N,2-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 483928
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: C1(N(Cc2c(C1)cccc2)C)C(=O)N(CCCN1CCCCCC1)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N(CCCN1CCCCCC1)C
• InChI: InChI=1S/C21H33N3O/c1-22(12-9-15-24-13-7-3-4-8-14-24)21(25)20-16-18-10-5-6-11-19(18)17-23(20)2/h5-6,10-11,20H,3-4,7-9,12-17H2,1-2H3
• InChIKey: JQARFXFGCSUGBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepan-1-yl)propyl]-N,2-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-[3-(azepan-1-yl)propyl]-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: N-[3-(1-azepanyl)propyl]-N,2-dimethyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.5094047
• LogD (pH = 7.4): 0.19054742
• Log P: 2.6584194
• Molar Refractivity: 104.9833 cm^3
• Polarizability: 40.772434 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.12
• LOG S: -4.37
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5