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

• ChemBase ID: 437843
• Molecular Formular: C27H31ClN4O2
• Molecular Mass: 479.01364
• Monoisotopic Mass: 478.21355393
• SMILES: c1(cn(nc1)C)CN(Cc1ccc(OC2CCN(C(=O)/C=C/c3c(Cl)cccc3)CC2)cc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OC1CCN(CC1)C(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C27H31ClN4O2/c1-30(19-22-17-29-31(2)20-22)18-21-7-10-24(11-8-21)34-25-13-15-32(16-14-25)27(33)12-9-23-5-3-4-6-26(23)28/h3-12,17,20,25H,13-16,18-19H2,1-2H3/b12-9+
• InChIKey: ABZROJCKSHVYHV-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8462676
• LogD (pH = 7.4): 3.5778258
• Log P: 4.1264815
• Molar Refractivity: 149.5232 cm^3
• Polarizability: 52.71677 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.67
• LOG S: -5.55
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8