1-(6-{6-[3-(dimethylamino)propoxy]pyridin-3-yl}-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 460017
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(c2c(cc(c3cnc(cc3)OCCCN(C)C)cc2)CCC1)C(=O)C
• Canonical SMILES: CN(CCCOc1ccc(cn1)c1ccc2c(c1)CCCN2C(=O)C)C
• InChI: InChI=1S/C21H27N3O2/c1-16(25)24-12-4-6-18-14-17(7-9-20(18)24)19-8-10-21(22-15-19)26-13-5-11-23(2)3/h7-10,14-15H,4-6,11-13H2,1-3H3
• InChIKey: DFXNYXOYQUWWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-{6-[3-(dimethylamino)propoxy]pyridin-3-yl}-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-{6-[3-(dimethylamino)propoxy]pyridin-3-yl}-3,4-dihydro-2H-quinolin-1-yl)ethanone
• Synonyms: (3-{[5-(1-acetyl-1,2,3,4-tetrahydroquinolin-6-yl)pyridin-2-yl]oxy}propyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.80553365
• LogD (pH = 7.4): 0.6514867
• Log P: 2.504423
• Molar Refractivity: 104.588 cm^3
• Polarizability: 41.487606 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.16
• LOG S: -4.48
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6