3-[1-(3-chloropyridin-2-yl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase ID: 508298
• Molecular Formular: C21H26ClN3O2
• Molecular Mass: 387.90304
• Monoisotopic Mass: 387.17135477
• SMILES: N1(c2ncccc2Cl)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)c1ncccc1Cl
• InChI: InChI=1S/C21H26ClN3O2/c1-27-18-7-2-5-17(13-18)14-24-20(26)10-9-16-6-4-12-25(15-16)21-19(22)8-3-11-23-21/h2-3,5,7-8,11,13,16H,4,6,9-10,12,14-15H2,1H3,(H,24,26)
• InChIKey: HVUWDVDTPPNPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-chloropyridin-2-yl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(3-chloropyridin-2-yl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• Synonyms: 3-[1-(3-chloro-2-pyridinyl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.741648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7648451
• LogD (pH = 7.4): 3.8290021
• Log P: 3.8298893
• Molar Refractivity: 108.7237 cm^3
• Polarizability: 41.619694 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: 3
• H Donor: 1
• Log P: 4.04
• LOG S: -5.38
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6