2-(4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 762304
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: N1(C(c2cc(OC)ccc2)CCC1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC1c1cccc(c1)OC
• InChI: InChI=1S/C20H25NO3/c1-23-19-5-2-4-17(14-19)20-6-3-11-21(20)15-16-7-9-18(10-8-16)24-13-12-22/h2,4-5,7-10,14,20,22H,3,6,11-13,15H2,1H3
• InChIKey: AHCGMXYSBSIOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}phenoxy)ethanol
• Synonyms: 2-(4-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13571636
• LogD (pH = 7.4): 1.8638934
• Log P: 3.0992358
• Molar Refractivity: 95.6432 cm^3
• Polarizability: 37.422943 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -2.7
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7