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

• ChemBase ID: 670551
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2ccncc2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C22H29N3O2/c1-26-21-12-18-7-11-25(15-19(18)13-22(21)27-2)20-4-3-10-24(16-20)14-17-5-8-23-9-6-17/h5-6,8-9,12-13,20H,3-4,7,10-11,14-16H2,1-2H3
• InChIKey: PFSFVBJCQMUUNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.42844585
• LogD (pH = 7.4): 1.3159602
• Log P: 2.6301982
• Molar Refractivity: 108.5227 cm^3
• Polarizability: 42.15219 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.77
• LOG S: -1.44
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 3