N-[5-({3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide

• ChemBase ID: 482487
• Molecular Formular: C27H27N5OS
• Molecular Mass: 469.60118
• Monoisotopic Mass: 469.19363151
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(Cc2sc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C27H27N5OS/c1-19(33)30-25-10-9-23(34-25)18-32-15-5-8-22(17-32)26-24(20-6-3-2-4-7-20)16-29-27(31-26)21-11-13-28-14-12-21/h2-4,6-7,9-14,16,22H,5,8,15,17-18H2,1H3,(H,30,33)
• InChIKey: ZWWHIGWSWWRPDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-({3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide
• IUPAC Traditional name: N-[5-({3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide
• Synonyms: N-[5-({3-[5-phenyl-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)-2-thienyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.178093
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3646606
• LogD (pH = 7.4): 3.0652065
• Log P: 4.5606318
• Molar Refractivity: 146.8019 cm^3
• Polarizability: 53.795563 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.42
• LOG S: -6.04
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6