2-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 607223
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-26-20-19(7-4-11-22-20)21(25)23-13-9-18(10-14-23)24-12-8-16-5-2-3-6-17(16)15-24/h2-7,11,18H,8-10,12-15H2,1H3
• InChIKey: UBMCYGMNRGCBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8409703
• LogD (pH = 7.4): 0.8134364
• Log P: 2.28152
• Molar Refractivity: 102.9229 cm^3
• Polarizability: 39.100952 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.57
• LOG S: -3.96
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3