1-(2-methoxy-5-{[(1-phenylpiperidin-4-yl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 377467
• Molecular Formular: C26H37N3O3
• Molecular Mass: 439.59028
• Monoisotopic Mass: 439.28349206
• SMILES: N1(CCC(NCc2cc(OCC(CN3CCCC3)O)c(cc2)OC)CC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CNC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H37N3O3/c1-31-25-10-9-21(17-26(25)32-20-24(30)19-28-13-5-6-14-28)18-27-22-11-15-29(16-12-22)23-7-3-2-4-8-23/h2-4,7-10,17,22,24,27,30H,5-6,11-16,18-20H2,1H3
• InChIKey: IJWBRSQMJSWHSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-5-{[(1-phenylpiperidin-4-yl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(2-methoxy-5-{[(1-phenylpiperidin-4-yl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-(2-methoxy-5-{[(1-phenyl-4-piperidinyl)amino]methyl}phenoxy)-3-(1-pyrrolidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07896
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3699048
• LogD (pH = 7.4): -0.6061051
• Log P: 2.9282856
• Molar Refractivity: 129.7046 cm^3
• Polarizability: 50.417725 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.26
• LOG S: -3.82
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 9