(2E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]prop-2-enamide

• ChemBase ID: 713277
• Molecular Formular: C31H38N4O4
• Molecular Mass: 530.65782
• Monoisotopic Mass: 530.28930572
• SMILES: N1(Cc2cnccc2)CCN(Cc2ccc(OC(CNC(=O)/C=C/c3cc(c(cc3)OC)OC)C)cc2)CC1
• Canonical SMILES: COc1cc(/C=C/C(=O)NCC(Oc2ccc(cc2)CN2CCN(CC2)Cc2cccnc2)C)ccc1OC
• InChI: InChI=1S/C31H38N4O4/c1-24(20-33-31(36)13-9-25-8-12-29(37-2)30(19-25)38-3)39-28-10-6-26(7-11-28)22-34-15-17-35(18-16-34)23-27-5-4-14-32-21-27/h4-14,19,21,24H,15-18,20,22-23H2,1-3H3,(H,33,36)/b13-9+
• InChIKey: RFQPYXZGIBDXAT-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propyl]prop-2-enamide
• Synonyms: (2E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-{[4-(3-pyridinylmethyl)-1-piperazinyl]methyl}phenoxy)propyl]acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.248778
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2701501
• LogD (pH = 7.4): 3.0133548
• Log P: 3.5934188
• Molar Refractivity: 154.7247 cm^3
• Polarizability: 59.791313 Å^3
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.25
• LOG S: -4.15
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 10