3-{[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})amino}-2,2-dimethylpropan-1-ol

• ChemBase ID: 451006
• Molecular Formular: C21H43N3O2
• Molecular Mass: 369.58502
• Monoisotopic Mass: 369.33552763
• SMILES: N1(C(CN(CC(CO)(C)C)CC2CCN(CC2)CCOC)CCC1)CC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC(CO)(C)C)CC1CCCN1CC
• InChI: InChI=1S/C21H43N3O2/c1-5-24-10-6-7-20(24)16-23(17-21(2,3)18-25)15-19-8-11-22(12-9-19)13-14-26-4/h19-20,25H,5-18H2,1-4H3
• InChIKey: COYQAICJGATTEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})amino}-2,2-dimethylpropan-1-ol
• IUPAC Traditional name: 3-{[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})amino}-2,2-dimethylpropan-1-ol
• Synonyms: 3-([(1-ethyl-2-pyrrolidinyl)methyl]{[1-(2-methoxyethyl)-4-piperidinyl]methyl}amino)-2,2-dimethyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.088308
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.6222486
• LogD (pH = 7.4): -2.8846984
• Log P: 1.8131508
• Molar Refractivity: 111.1966 cm^3
• Polarizability: 43.849426 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: 0.24
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 9