1-(2-methoxy-5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 672266
• Molecular Formular: C22H30N2O3S
• Molecular Mass: 402.5502
• Monoisotopic Mass: 402.19771383
• SMILES: c12c(scc2)CCN(C1)Cc1cc(OCC(CN2CCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C22H30N2O3S/c1-26-20-5-4-17(13-24-10-6-22-18(14-24)7-11-28-22)12-21(20)27-16-19(25)15-23-8-2-3-9-23/h4-5,7,11-12,19,25H,2-3,6,8-10,13-16H2,1H3
• InChIKey: NOSDYEUDXRAJED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(2-methoxy-5-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-[5-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078949
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9963152
• LogD (pH = 7.4): 1.2876986
• Log P: 3.07065
• Molar Refractivity: 113.9722 cm^3
• Polarizability: 44.15233 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.31
• LOG S: -3.95
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8