N-[(3-chlorophenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propanamide

• ChemBase ID: 538962
• Molecular Formular: C21H26ClN3O
• Molecular Mass: 371.90364
• Monoisotopic Mass: 371.17644015
• SMILES: N1(Cc2ccncc2)CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H26ClN3O/c22-20-3-1-2-19(14-20)15-24-21(26)5-4-17-8-12-25(13-9-17)16-18-6-10-23-11-7-18/h1-3,6-7,10-11,14,17H,4-5,8-9,12-13,15-16H2,(H,24,26)
• InChIKey: FEYACLSIRVDUJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.899611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.03608956
• LogD (pH = 7.4): 1.6997936
• Log P: 3.148502
• Molar Refractivity: 106.1381 cm^3
• Polarizability: 41.300304 Å^3
• Polar Surface Area: 45.23 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: 3.16
• LOG S: -4.09
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7