2-methyl-5-[4-(3-phenylpropyl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 507332
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(C(=O)N2CCC(CC2)CCCc2ccccc2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCC(CC1)CCCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-15-21-14-18(19(24)22-15)20(25)23-12-10-17(11-13-23)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,14,17H,5,8-13H2,1H3,(H,21,22,24)
• InChIKey: ACPGKNFAXBYQPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[4-(3-phenylpropyl)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-5-[4-(3-phenylpropyl)piperidine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-methyl-5-{[4-(3-phenylpropyl)piperidin-1-yl]carbonyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3215966
• LogD (pH = 7.4): 4.3214803
• Log P: 4.3216023
• Molar Refractivity: 99.1015 cm^3
• Polarizability: 37.26969 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.940718

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -3.9
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5