N-(5-chloro-2-methoxyphenyl)-3-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}propanamide

• ChemBase ID: 840137
• Molecular Formular: C25H31ClN2O3
• Molecular Mass: 442.97824
• Monoisotopic Mass: 442.20232054
• SMILES: c1(NC(=O)CCC2CN(C/C=C/c3c(OC)cccc3)CCC2)cc(ccc1OC)Cl
• Canonical SMILES: COc1ccccc1/C=C/CN1CCCC(C1)CCC(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C25H31ClN2O3/c1-30-23-10-4-3-8-20(23)9-6-16-28-15-5-7-19(18-28)11-14-25(29)27-22-17-21(26)12-13-24(22)31-2/h3-4,6,8-10,12-13,17,19H,5,7,11,14-16,18H2,1-2H3,(H,27,29)/b9-6+
• InChIKey: LNTFQWNTUHBPLZ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2968442
• LogD (pH = 7.4): 4.0674357
• Log P: 5.031797
• Molar Refractivity: 128.4088 cm^3
• Polarizability: 48.901363 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.88
• LOG S: -5.9
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7