4-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase ID: 653856
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: C(=O)(c1c2c(ccc1)cccc2)C1CN(Cc2nc(ncc2)C(C)C)CCC1
• Canonical SMILES: CC(c1nccc(n1)CN1CCCC(C1)C(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C24H27N3O/c1-17(2)24-25-13-12-20(26-24)16-27-14-6-9-19(15-27)23(28)22-11-5-8-18-7-3-4-10-21(18)22/h3-5,7-8,10-13,17,19H,6,9,14-16H2,1-2H3
• InChIKey: SVKSPUAUOFVMOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 2-isopropyl-4-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}pyrimidine
• Synonyms: {1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-3-yl}(1-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.280369
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.307072
• LogD (pH = 7.4): 4.561314
• Log P: 4.667712
• Molar Refractivity: 113.0638 cm^3
• Polarizability: 44.895046 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.57
• LOG S: -3.96
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5