1-(3-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one

• ChemBase ID: 321142
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1cccc(c1)N1CCCC1=O)Cc1ccncc1
• InChI: InChI=1S/C24H30N4O2/c1-2-26(17-19-10-12-25-13-11-19)22-8-4-14-27(18-22)24(30)20-6-3-7-21(16-20)28-15-5-9-23(28)29/h3,6-7,10-13,16,22H,2,4-5,8-9,14-15,17-18H2,1H3
• InChIKey: YVOQEIXVSBJTHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• Synonyms: 1-[3-({3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}carbonyl)phenyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9395265
• LogD (pH = 7.4): 0.8101927
• Log P: 1.9478353
• Molar Refractivity: 118.2386 cm^3
• Polarizability: 45.213898 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.8
• LOG S: -2.15
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5