N-(3-chloro-4-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 409150
• Molecular Formular: C21H26ClN3O2
• Molecular Mass: 387.90304
• Monoisotopic Mass: 387.17135477
• SMILES: N1(Cc2ccncc2)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C21H26ClN3O2/c1-27-20-6-5-18(13-19(20)22)24-21(26)7-4-16-3-2-12-25(14-16)15-17-8-10-23-11-9-17/h5-6,8-11,13,16H,2-4,7,12,14-15H2,1H3,(H,24,26)
• InChIKey: PWGREUBXRYSVQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-[1-(pyridin-4-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-3-[1-(4-pyridinylmethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4262705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41171902
• LogD (pH = 7.4): 2.1465955
• Log P: 3.36188
• Molar Refractivity: 109.4701 cm^3
• Polarizability: 41.99169 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -4.14
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6