(2E)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(pyridin-3-yl)prop-2-en-1-one

• ChemBase ID: 862059
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: N1(C(=O)/C=C/c2cnccc2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)/C=C/c1cccnc1
• InChI: InChI=1S/C24H30N4O2/c1-30-23-9-3-2-8-22(23)27-16-14-26(15-17-27)21-7-5-13-28(19-21)24(29)11-10-20-6-4-12-25-18-20/h2-4,6,8-12,18,21H,5,7,13-17,19H2,1H3/b11-10+
• InChIKey: BMGOYNXHUXZZLH-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(pyridin-3-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(pyridin-3-yl)prop-2-en-1-one
• Synonyms: 1-(2-methoxyphenyl)-4-{1-[(2E)-3-(3-pyridinyl)-2-propenoyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.56440306
• LogD (pH = 7.4): 2.2732742
• Log P: 2.623601
• Molar Refractivity: 120.7607 cm^3
• Polarizability: 45.89402 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.09
• LOG S: -3.62
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4