1-(2-aminopyrimidin-4-yl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 392053
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: n1c(N2CCC(C(=O)Nc3c(c4cc(OC)ccc4)cccc3)CC2)ccnc1N
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C23H25N5O2/c1-30-18-6-4-5-17(15-18)19-7-2-3-8-20(19)26-22(29)16-10-13-28(14-11-16)21-9-12-25-23(24)27-21/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,26,29)(H2,24,25,27)
• InChIKey: BNEBJGHDWDSZEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminopyrimidin-4-yl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-aminopyrimidin-4-yl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(2-aminopyrimidin-4-yl)-N-(3'-methoxybiphenyl-2-yl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.35637
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2821255
• LogD (pH = 7.4): 3.3501856
• Log P: 3.5990636
• Molar Refractivity: 120.3694 cm^3
• Polarizability: 45.394043 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -4.0
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5