(2E)-3-(2-chlorophenyl)-1-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]prop-2-en-1-one

• ChemBase ID: 394314
• Molecular Formular: C26H29ClN4O2
• Molecular Mass: 464.98706
• Monoisotopic Mass: 464.19790387
• SMILES: N1(C(=O)/C=C/c2c(Cl)cccc2)CCC(Oc2cc(CN(Cc3ncc[nH]3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cccc(c1)OC1CCN(CC1)C(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C26H29ClN4O2/c1-30(19-25-28-13-14-29-25)18-20-5-4-7-23(17-20)33-22-11-15-31(16-12-22)26(32)10-9-21-6-2-3-8-24(21)27/h2-10,13-14,17,22H,11-12,15-16,18-19H2,1H3,(H,28,29)/b10-9+
• InChIKey: FSQOYEGXQCKBPT-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chlorophenyl)-1-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2-chlorophenyl)-1-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]prop-2-en-1-one
• Synonyms: 1-[3-({1-[(2E)-3-(2-chlorophenyl)-2-propenoyl]-4-piperidinyl}oxy)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5497496
• LogD (pH = 7.4): 3.5712056
• Log P: 3.653318
• Molar Refractivity: 132.9016 cm^3
• Polarizability: 50.963676 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -5.42
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 8