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

• ChemBase ID: 549530
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: c1(c(ccc(c1)OC)CNCCc1ccncc1)OCC(CN1CCCC1)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CNCCc1ccncc1
• InChI: InChI=1S/C22H31N3O3/c1-27-21-5-4-19(15-24-11-8-18-6-9-23-10-7-18)22(14-21)28-17-20(26)16-25-12-2-3-13-25/h4-7,9-10,14,20,24,26H,2-3,8,11-13,15-17H2,1H3
• InChIKey: DJYZGWIAHMKQIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079121
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.635282
• LogD (pH = 7.4): -1.3779262
• Log P: 1.8058211
• Molar Refractivity: 110.9657 cm^3
• Polarizability: 43.495445 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.04
• LOG S: -2.2
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 10