1-[benzyl(methyl)amino]-3-[4-({[2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 765823
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: N1(CCNCc2ccc(OCC(CN(Cc3ccccc3)C)O)cc2)CCCC1
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CNCCN1CCCC1
• InChI: InChI=1S/C24H35N3O2/c1-26(18-22-7-3-2-4-8-22)19-23(28)20-29-24-11-9-21(10-12-24)17-25-13-16-27-14-5-6-15-27/h2-4,7-12,23,25,28H,5-6,13-20H2,1H3
• InChIKey: OODXBBZASKHEOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-[4-({[2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-[4-({[2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-[4-({[2-(1-pyrrolidinyl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079042
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.4546084
• LogD (pH = 7.4): -0.35714856
• Log P: 2.911148
• Molar Refractivity: 119.9235 cm^3
• Polarizability: 47.19705 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.58
• LOG S: -1.78
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 12