5-(2-methylphenyl)-4-[1-(naphthalene-2-carbonyl)piperidin-3-yl]-2-(pyridin-4-yl)pyrimidine

• ChemBase ID: 317778
• Molecular Formular: C32H28N4O
• Molecular Mass: 484.59092
• Monoisotopic Mass: 484.22631154
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)N1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C32H28N4O/c1-22-7-2-5-11-28(22)29-20-34-31(24-14-16-33-17-15-24)35-30(29)27-10-6-18-36(21-27)32(37)26-13-12-23-8-3-4-9-25(23)19-26/h2-5,7-9,11-17,19-20,27H,6,10,18,21H2,1H3
• InChIKey: YAMUJXHWJBAGJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylphenyl)-4-[1-(naphthalene-2-carbonyl)piperidin-3-yl]-2-(pyridin-4-yl)pyrimidine
• IUPAC Traditional name: 5-(2-methylphenyl)-4-[1-(naphthalene-2-carbonyl)piperidin-3-yl]-2-(pyridin-4-yl)pyrimidine
• Synonyms: 5-(2-methylphenyl)-4-[1-(2-naphthoyl)-3-piperidinyl]-2-(4-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.1328726
• LogD (pH = 7.4): 6.1354527
• Log P: 6.1354856
• Molar Refractivity: 157.7096 cm^3
• Polarizability: 59.212246 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.57
• LOG S: -6.97
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4