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

• ChemBase ID: 493271
• Molecular Formular: C23H31ClN2O3
• Molecular Mass: 418.95684
• Monoisotopic Mass: 418.20232054
• SMILES: N1(C(=O)CC2=CCCCC2)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)CC1=CCCCC1)Cl
• InChI: InChI=1S/C23H31ClN2O3/c1-29-21-11-10-19(24)15-20(21)25-22(27)12-9-18-8-5-13-26(16-18)23(28)14-17-6-3-2-4-7-17/h6,10-11,15,18H,2-5,7-9,12-14,16H2,1H3,(H,25,27)
• InChIKey: JHNJRGLXZNVMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-[1-(1-cyclohexen-1-ylacetyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9784968
• LogD (pH = 7.4): 3.9784927
• Log P: 3.9784977
• Molar Refractivity: 117.9129 cm^3
• Polarizability: 44.88637 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.73
• LOG S: -6.13
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6