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

• ChemBase ID: 655114
• Molecular Formular: C28H34N4O3
• Molecular Mass: 474.59456
• Monoisotopic Mass: 474.26309097
• SMILES: c1(cn(nc1)C)CN(Cc1ccc(OC2CCN(C(=O)/C=C/c3ccc(cc3)OC)CC2)cc1)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCC(CC1)Oc1ccc(cc1)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C28H34N4O3/c1-30(20-24-18-29-31(2)21-24)19-23-6-11-26(12-7-23)35-27-14-16-32(17-15-27)28(33)13-8-22-4-9-25(34-3)10-5-22/h4-13,18,21,27H,14-17,19-20H2,1-3H3/b13-8+
• InChIKey: AGWHEELWPOBAPM-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2-propenoyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0845516
• LogD (pH = 7.4): 2.81611
• Log P: 3.3647656
• Molar Refractivity: 151.1816 cm^3
• Polarizability: 53.369534 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.87
• LOG S: -4.7
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 8