2-(3-chlorophenyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide

• ChemBase ID: 421742
• Molecular Formular: C17H19ClN4O
• Molecular Mass: 330.81196
• Monoisotopic Mass: 330.12473893
• SMILES: N1(c2ncccn2)CC(NC(=O)Cc2cc(Cl)ccc2)CCC1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H19ClN4O/c18-14-5-1-4-13(10-14)11-16(23)21-15-6-2-9-22(12-15)17-19-7-3-8-20-17/h1,3-5,7-8,10,15H,2,6,9,11-12H2,(H,21,23)
• InChIKey: RRWRBFSNJTYOPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(3-chlorophenyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide
• Synonyms: 2-(3-chlorophenyl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.760206
• LogD (pH = 7.4): 2.7623496
• Log P: 2.7623773
• Molar Refractivity: 91.2284 cm^3
• Polarizability: 34.51596 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -4.96
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4