2-[1-(2-chloro-4-fluorobenzoyl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 367798
• Molecular Formular: C23H26ClFN2O3
• Molecular Mass: 432.9155432
• Monoisotopic Mass: 432.1615986
• SMILES: C(=O)(c1c(cc(cc1)F)Cl)N1CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C23H26ClFN2O3/c1-29-21-10-15-7-9-26(13-16(15)11-22(21)30-2)18-4-3-8-27(14-18)23(28)19-6-5-17(25)12-20(19)24/h5-6,10-12,18H,3-4,7-9,13-14H2,1-2H3
• InChIKey: BGVDSMSTRLQVSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-chloro-4-fluorobenzoyl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[1-(2-chloro-4-fluorobenzoyl)piperidin-3-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[1-(2-chloro-4-fluorobenzoyl)-3-piperidinyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0825794
• LogD (pH = 7.4): 3.6636248
• Log P: 3.9512131
• Molar Refractivity: 116.0299 cm^3
• Polarizability: 44.093216 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.98
• LOG S: -4.35
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2