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

• ChemBase ID: 573330
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: n1c(N2CC(C(=O)Nc3c(c4ccc(cc4)OC)cccc3)CCC2)ccnc1N
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)c1ccnc(n1)N
• InChI: InChI=1S/C23H25N5O2/c1-30-18-10-8-16(9-11-18)19-6-2-3-7-20(19)26-22(29)17-5-4-14-28(15-17)21-12-13-25-23(24)27-21/h2-3,6-13,17H,4-5,14-15H2,1H3,(H,26,29)(H2,24,25,27)
• InChIKey: LTEVRZHMUVDODN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.337342
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4399967
• LogD (pH = 7.4): 3.5088675
• Log P: 3.754971
• Molar Refractivity: 120.2154 cm^3
• Polarizability: 45.391216 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: 2.26
• LOG S: -4.07
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5