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

• ChemBase ID: 740124
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NCC2CCCCC2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)NCC1CCCCC1
• InChI: InChI=1S/C23H34N4O2/c28-22-7-4-12-27(22)17-19-10-13-26(14-11-19)23(29)20-8-9-21(25-16-20)24-15-18-5-2-1-3-6-18/h8-9,16,18-19H,1-7,10-15,17H2,(H,24,25)
• InChIKey: QEQVACSYZCTSRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -4.95

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0484834
• LogD (pH = 7.4): 2.1744993
• Log P: 2.176389
• Molar Refractivity: 116.4608 cm^3
• Polarizability: 43.73501 Å^3
• Polar Surface Area: 65.54 Å^2