1-{2-methoxy-4-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase ID: 741765
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: N1(Cc2cc(c(OCC(CN(C(C)C)C)O)cc2)OC)CC=C(CC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN1CCC(=CC1)C
• InChI: InChI=1S/C21H34N2O3/c1-16(2)22(4)14-19(24)15-26-20-7-6-18(12-21(20)25-5)13-23-10-8-17(3)9-11-23/h6-8,12,16,19,24H,9-11,13-15H2,1-5H3
• InChIKey: SSWAYYYHEQODHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methoxy-4-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC Traditional name: 1-[isopropyl(methyl)amino]-3-{2-methoxy-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}propan-2-ol
• Synonyms: 1-[isopropyl(methyl)amino]-3-{2-methoxy-4-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]phenoxy}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079106
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1252084
• LogD (pH = 7.4): 0.090315446
• Log P: 2.6487057
• Molar Refractivity: 108.0627 cm^3
• Polarizability: 42.00999 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -3.46
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 9