{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol

• ChemBase ID: 540041
• Molecular Formular: C24H31NO3
• Molecular Mass: 381.50784
• Monoisotopic Mass: 381.23039386
• SMILES: N1(CCC(CC1)(CO)CCOc1ccccc1)C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCC(CC1)(CO)CCOc1ccccc1
• InChI: InChI=1S/C24H31NO3/c1-27-23-12-6-5-8-21(23)9-7-16-25-17-13-24(20-26,14-18-25)15-19-28-22-10-3-2-4-11-22/h2-12,26H,13-20H2,1H3/b9-7+
• InChIKey: IBLHJJFVARHHAD-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• Synonyms: [1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2501256
• LogD (pH = 7.4): 3.0240831
• Log P: 3.8655899
• Molar Refractivity: 115.1125 cm^3
• Polarizability: 44.648857 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.09
• LOG S: -4.31
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 8