(2E)-1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 836643
• Molecular Formular: C25H31NO3
• Molecular Mass: 393.51854
• Monoisotopic Mass: 393.23039386
• SMILES: N1(C(=O)/C=C/c2ccc(cc2)OC)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)C(=O)/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C25H31NO3/c1-29-23-13-10-22(11-14-23)12-15-24(28)26-18-6-17-25(19-26,20-27)16-5-9-21-7-3-2-4-8-21/h2-4,7-8,10-15,27H,5-6,9,16-20H2,1H3/b15-12+
• InChIKey: PXOYJWONWVLBAW-NTCAYCPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
• Synonyms: [1-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-3-(3-phenylpropyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.398902
• LogD (pH = 7.4): 4.398903
• Log P: 4.398903
• Molar Refractivity: 117.8231 cm^3
• Polarizability: 45.404903 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.34
• LOG S: -5.75
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7