1-{[1-(6-{[(2-methylphenyl)methyl]amino}pyridine-3-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one

• ChemBase ID: 741560
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NCc2c(C)cccc2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)NCc1ccccc1C
• InChI: InChI=1S/C24H30N4O2/c1-18-5-2-3-6-20(18)15-25-22-9-8-21(16-26-22)24(30)27-13-10-19(11-14-27)17-28-12-4-7-23(28)29/h2-3,5-6,8-9,16,19H,4,7,10-15,17H2,1H3,(H,25,26)
• InChIKey: RINVKVVZXQGOBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(6-{[(2-methylphenyl)methyl]amino}pyridine-3-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{[1-(6-{[(2-methylphenyl)methyl]amino}pyridine-3-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one
• Synonyms: 1-{[1-({6-[(2-methylbenzyl)amino]-3-pyridinyl}carbonyl)-4-piperidinyl]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.061768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1828861
• LogD (pH = 7.4): 2.2982938
• Log P: 2.3000002
• Molar Refractivity: 120.3696 cm^3
• Polarizability: 44.766342 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.05
• LOG S: -4.97
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6