N-[(2-chlorophenyl)methyl]-3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 818670
• Molecular Formular: C20H25ClN4O
• Molecular Mass: 372.8917
• Monoisotopic Mass: 372.17168912
• SMILES: N1(Cc2ncccn2)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1ncccn1
• InChI: InChI=1S/C20H25ClN4O/c21-18-7-2-1-6-17(18)13-24-20(26)9-8-16-5-3-12-25(14-16)15-19-22-10-4-11-23-19/h1-2,4,6-7,10-11,16H,3,5,8-9,12-15H2,(H,24,26)
• InChIKey: VLZCUIDSHYNHIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.62062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9167099
• LogD (pH = 7.4): 2.8742576
• Log P: 2.9215083
• Molar Refractivity: 104.393 cm^3
• Polarizability: 40.41639 Å^3
• Polar Surface Area: 58.12 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: 2.44
• LOG S: -4.0
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7