N-(5-chloro-2-methoxyphenyl)-3-{1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 383527
• Molecular Formular: C23H28ClN3O3
• Molecular Mass: 429.93972
• Monoisotopic Mass: 429.18191945
• SMILES: N1(C(=O)CCc2ccncc2)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)CCc1ccncc1)Cl
• InChI: InChI=1S/C23H28ClN3O3/c1-30-21-7-6-19(24)15-20(21)26-22(28)8-4-18-3-2-14-27(16-18)23(29)9-5-17-10-12-25-13-11-17/h6-7,10-13,15,18H,2-5,8-9,14,16H2,1H3,(H,26,28)
• InChIKey: WIOWKYDNVAWENU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-{1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-{1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-{1-[3-(4-pyridinyl)propanoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0266438
• LogD (pH = 7.4): 3.1414635
• Log P: 3.1432097
• Molar Refractivity: 118.4516 cm^3
• Polarizability: 45.348965 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -5.39
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7