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

• ChemBase ID: 628866
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N2CCCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCCCC1)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C22H32N4O2/c27-21-6-5-13-26(21)17-18-9-14-25(15-10-18)22(28)19-7-8-20(23-16-19)24-11-3-1-2-4-12-24/h7-8,16,18H,1-6,9-15,17H2
• InChIKey: JVVRSAGFIGFJQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9048594
• LogD (pH = 7.4): 1.9910793
• Log P: 1.9923062
• Molar Refractivity: 111.6936 cm^3
• Polarizability: 41.895077 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.07
• LOG S: -3.87
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4