{[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl](pyridin-4-ylmethyl)amine

• ChemBase ID: 711512
• Molecular Formular: C25H35N3O2
• Molecular Mass: 409.5643
• Monoisotopic Mass: 409.27292738
• SMILES: N1(CCC(CN(Cc2ccncc2)C/C=C/c2ccc(cc2)OC)CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccncc1)C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C25H35N3O2/c1-29-19-18-27-16-11-24(12-17-27)21-28(20-23-9-13-26-14-10-23)15-3-4-22-5-7-25(30-2)8-6-22/h3-10,13-14,24H,11-12,15-21H2,1-2H3/b4-3+
• InChIKey: AYFXAWPSGTXAOL-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl](pyridin-4-ylmethyl)amine
• Synonyms: (2E)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(4-methoxyphenyl)-N-(4-pyridinylmethyl)-2-propen-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.1472518
• LogD (pH = 7.4): -0.02624428
• Log P: 3.314119
• Molar Refractivity: 125.1508 cm^3
• Polarizability: 48.35775 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.49
• LOG S: -2.21
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 9