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

• ChemBase ID: 727579
• Molecular Formular: C23H28ClNO2
• Molecular Mass: 385.92692
• Monoisotopic Mass: 385.18085682
• SMILES: N1(CCC(Cc2c(Cl)cccc2)(CC1)CO)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: OCC1(CCN(CC1)C/C=C/c1ccc(cc1)OC)Cc1ccccc1Cl
• InChI: InChI=1S/C23H28ClNO2/c1-27-21-10-8-19(9-11-21)5-4-14-25-15-12-23(18-26,13-16-25)17-20-6-2-3-7-22(20)24/h2-11,26H,12-18H2,1H3/b5-4+
• InChIKey: PTOHLKZGNYWIPW-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.27
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 4.85

JChem

• Molar Refractivity: 113.8237 cm^3
• Polarizability: 43.89728 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.094885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8652906
• LogD (pH = 7.4): 3.623099
• Log P: 4.7059655