2-methyl-3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 403892
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H27N3O2/c1-24-15-19-7-3-2-6-18(19)13-21(24)22(26)25-11-8-20(9-12-25)27-16-17-5-4-10-23-14-17/h2-7,10,14,20-21H,8-9,11-13,15-16H2,1H3
• InChIKey: MHKOLGRKDLOHGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-methyl-3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-methyl-3-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.06732645
• LogD (pH = 7.4): 1.5153332
• Log P: 1.752867
• Molar Refractivity: 106.287 cm^3
• Polarizability: 41.242706 Å^3
• Polar Surface Area: 45.67 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: 2.13
• LOG S: -2.38
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4