1-{2-[(2,2-dimethylpyrrolidin-1-yl)methyl]-6-methoxyphenoxy}-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 661624
• Molecular Formular: C21H34N2O4
• Molecular Mass: 378.50566
• Monoisotopic Mass: 378.25185758
• SMILES: N1(Cc2c(OCC(CN3CCOCC3)O)c(OC)ccc2)C(CCC1)(C)C
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN1CCCC1(C)C
• InChI: InChI=1S/C21H34N2O4/c1-21(2)8-5-9-23(21)14-17-6-4-7-19(25-3)20(17)27-16-18(24)15-22-10-12-26-13-11-22/h4,6-7,18,24H,5,8-16H2,1-3H3
• InChIKey: GGYDGDGHLSYWOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2,2-dimethylpyrrolidin-1-yl)methyl]-6-methoxyphenoxy}-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-{2-[(2,2-dimethylpyrrolidin-1-yl)methyl]-6-methoxyphenoxy}-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-{2-[(2,2-dimethylpyrrolidin-1-yl)methyl]-6-methoxyphenoxy}-3-morpholin-4-ylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078602
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2514992
• LogD (pH = 7.4): 0.41726285
• Log P: 1.8720584
• Molar Refractivity: 107.1812 cm^3
• Polarizability: 42.208942 Å^3
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.26
• LOG S: -2.88
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 8