N-cyclopropyl-3-(1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 347707
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: c1(ncc(CN2CCC(CCC(=O)NC3CC3)CC2)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C23H30N4O/c1-17-4-2-3-5-21(17)23-24-14-19(15-25-23)16-27-12-10-18(11-13-27)6-9-22(28)26-20-7-8-20/h2-5,14-15,18,20H,6-13,16H2,1H3,(H,26,28)
• InChIKey: FHLGBJOFZNUNSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-(1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-cyclopropyl-3-(1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-cyclopropyl-3-(1-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.577544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43000397
• LogD (pH = 7.4): 2.2034216
• Log P: 3.3790572
• Molar Refractivity: 123.2054 cm^3
• Polarizability: 43.968666 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -4.49
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7