N-benzyl-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-N-methylpiperidin-3-amine

• ChemBase ID: 379021
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: c1(ncc(CN2CC(N(Cc3ccccc3)C)CCC2)cn1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H30N4O/c1-28(17-20-7-4-3-5-8-20)23-9-6-14-29(19-23)18-21-15-26-25(27-16-21)22-10-12-24(30-2)13-11-22/h3-5,7-8,10-13,15-16,23H,6,9,14,17-19H2,1-2H3
• InChIKey: MFQZJECJADSWNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-N-methylpiperidin-3-amine
• IUPAC Traditional name: N-benzyl-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-N-methylpiperidin-3-amine
• Synonyms: N-benzyl-1-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7199552
• LogD (pH = 7.4): 2.2602472
• Log P: 4.2964516
• Molar Refractivity: 132.9822 cm^3
• Polarizability: 48.035828 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.42
• LOG S: -2.62
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6