1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-N-phenylpiperidin-3-amine

• ChemBase ID: 625960
• Molecular Formular: C23H26N4
• Molecular Mass: 358.47934
• Monoisotopic Mass: 358.21574685
• SMILES: c1(ncc(CN2CC(Nc3ccccc3)CCC2)cn1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)CN1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C23H26N4/c1-18-8-5-6-12-22(18)23-24-14-19(15-25-23)16-27-13-7-11-21(17-27)26-20-9-3-2-4-10-20/h2-6,8-10,12,14-15,21,26H,7,11,13,16-17H2,1H3
• InChIKey: PFRYBMOBQDWTEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-N-phenylpiperidin-3-amine
• IUPAC Traditional name: 1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-N-phenylpiperidin-3-amine
• Synonyms: 1-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-N-phenyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8962938
• LogD (pH = 7.4): 3.6881673
• Log P: 4.6169744
• Molar Refractivity: 123.2113 cm^3
• Polarizability: 43.232296 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.02
• LOG S: -4.98
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5