methyl 1-(2-hydroxy-3-{3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propyl)piperidine-4-carboxylate

• ChemBase ID: 576215
• Molecular Formular: C23H34N2O4
• Molecular Mass: 402.52706
• Monoisotopic Mass: 402.25185758
• SMILES: C(=O)(C1CCN(CC(COc2cc(CN3CC=C(CC3)C)ccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CN1CCC(=CC1)C)O
• InChI: InChI=1S/C23H34N2O4/c1-18-6-10-24(11-7-18)15-19-4-3-5-22(14-19)29-17-21(26)16-25-12-8-20(9-13-25)23(27)28-2/h3-6,14,20-21,26H,7-13,15-17H2,1-2H3
• InChIKey: LCIPKSQTXOZUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-hydroxy-3-{3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(2-hydroxy-3-{3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}propyl)piperidine-4-carboxylate
• Synonyms: methyl 1-(2-hydroxy-3-{3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]phenoxy}propyl)piperidine-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.90618
• LogD (pH = 7.4): 0.59895855
• Log P: 2.251999
• Molar Refractivity: 115.5831 cm^3
• Polarizability: 45.045536 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.29
• LOG S: -3.94
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 9