N-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 581268
• Molecular Formular: C21H26ClN3O2
• Molecular Mass: 387.90304
• Monoisotopic Mass: 387.17135477
• SMILES: c1(NC(=O)CCC2CN(Cc3ncccc3)CCC2)cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)Cc1ccccn1)Cl
• InChI: InChI=1S/C21H26ClN3O2/c1-27-20-9-8-17(22)13-19(20)24-21(26)10-7-16-5-4-12-25(14-16)15-18-6-2-3-11-23-18/h2-3,6,8-9,11,13,16H,4-5,7,10,12,14-15H2,1H3,(H,24,26)
• InChIKey: UVUVGMMPAJTZCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-[1-(2-pyridinylmethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2341254
• LogD (pH = 7.4): 2.947101
• Log P: 3.443352
• Molar Refractivity: 108.9479 cm^3
• Polarizability: 41.9679 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: 3.05
• LOG S: -4.24
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6