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

• ChemBase ID: 555301
• Molecular Formular: C23H28ClN3O3
• Molecular Mass: 429.93972
• Monoisotopic Mass: 429.18191945
• SMILES: N1(C(=O)CCc2cnccc2)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C23H28ClN3O3/c1-30-21-9-8-19(14-20(21)24)26-22(28)10-6-18-5-3-13-27(16-18)23(29)11-7-17-4-2-12-25-15-17/h2,4,8-9,12,14-15,18H,3,5-7,10-11,13,16H2,1H3,(H,26,28)
• InChIKey: WQVGTXQBRXXRIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.051298
• LogD (pH = 7.4): 3.1418874
• Log P: 3.1432097
• Molar Refractivity: 118.4516 cm^3
• Polarizability: 45.3737 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: 2.32
• LOG S: -5.46
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7