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

• ChemBase ID: 482081
• Molecular Formular: C23H28ClNO2
• Molecular Mass: 385.92692
• Monoisotopic Mass: 385.18085682
• SMILES: C1(CN(C/C=C/c2c(OC)cccc2)CCC1)(Cc1cc(Cl)ccc1)CO
• Canonical SMILES: COc1ccccc1/C=C/CN1CCCC(C1)(CO)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H28ClNO2/c1-27-22-11-3-2-8-20(22)9-5-13-25-14-6-12-23(17-25,18-26)16-19-7-4-10-21(24)15-19/h2-5,7-11,15,26H,6,12-14,16-18H2,1H3/b9-5+
• InChIKey: VCCRFAZUYUPLNS-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1526952
• LogD (pH = 7.4): 3.924942
• Log P: 4.861873
• Molar Refractivity: 113.6697 cm^3
• Polarizability: 43.89905 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.85
• LOG S: -4.42
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6