2-methoxy-4-[(1E)-3-{4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}prop-1-en-1-yl]phenol

• ChemBase ID: 558646
• Molecular Formular: C26H32N2O4
• Molecular Mass: 436.54328
• Monoisotopic Mass: 436.23620751
• SMILES: C(=O)(c1c(OC2CCN(CC2)C/C=C/c2cc(c(cc2)O)OC)cccc1)N1CCCC1
• Canonical SMILES: COc1cc(/C=C/CN2CCC(CC2)Oc2ccccc2C(=O)N2CCCC2)ccc1O
• InChI: InChI=1S/C26H32N2O4/c1-31-25-19-20(10-11-23(25)29)7-6-14-27-17-12-21(13-18-27)32-24-9-3-2-8-22(24)26(30)28-15-4-5-16-28/h2-3,6-11,19,21,29H,4-5,12-18H2,1H3/b7-6+
• InChIKey: LHFXJLHYZNZFSO-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-[(1E)-3-{4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}prop-1-en-1-yl]phenol
• IUPAC Traditional name: 2-methoxy-4-[(1E)-3-{4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}prop-1-en-1-yl]phenol
• Synonyms: 2-methoxy-4-((1E)-3-{4-[2-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}-1-propen-1-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.995603
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0973133
• LogD (pH = 7.4): 2.8369174
• Log P: 3.4193227
• Molar Refractivity: 127.7604 cm^3
• Polarizability: 48.553555 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.07
• LOG S: -5.25
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6