N-[(3-methoxyphenyl)methyl]-3-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}propanamide

• ChemBase ID: 741293
• Molecular Formular: C26H34N2O3
• Molecular Mass: 422.55976
• Monoisotopic Mass: 422.25694296
• SMILES: N1(CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C26H34N2O3/c1-30-24-12-5-8-22(18-24)19-27-26(29)15-14-21-9-6-16-28(20-21)17-7-11-23-10-3-4-13-25(23)31-2/h3-5,7-8,10-13,18,21H,6,9,14-17,19-20H2,1-2H3,(H,27,29)/b11-7+
• InChIKey: PFZDEQRNMSOCNQ-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}propanamide
• Synonyms: N-(3-methoxybenzyl)-3-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.690496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3997034
• LogD (pH = 7.4): 3.1703002
• Log P: 4.134657
• Molar Refractivity: 126.6582 cm^3
• Polarizability: 48.90876 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.2
• LOG S: -4.88
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8