N-(2-chlorophenyl)-3-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}propanamide

• ChemBase ID: 494516
• Molecular Formular: C24H29ClN2O2
• Molecular Mass: 412.95226
• Monoisotopic Mass: 412.19175586
• SMILES: N(C(=O)CCC1CCN(CC1)C/C=C/c1ccc(cc1)OC)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC(CC1)CCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C24H29ClN2O2/c1-29-21-11-8-19(9-12-21)5-4-16-27-17-14-20(15-18-27)10-13-24(28)26-23-7-3-2-6-22(23)25/h2-9,11-12,20H,10,13-18H2,1H3,(H,26,28)/b5-4+
• InChIKey: RETKJTDBCYXSAR-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-3-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(2-chlorophenyl)-3-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}propanamide
• Synonyms: N-(2-chlorophenyl)-3-{1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.735758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0288486
• LogD (pH = 7.4): 3.7067275
• Log P: 5.1115146
• Molar Refractivity: 122.0226 cm^3
• Polarizability: 46.40255 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.78
• LOG S: -5.84
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7