1-(3-{4-[methyl(oxan-2-ylmethyl)amino]piperidin-1-yl}phenyl)pyrrolidin-2-one

• ChemBase ID: 449142
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(c2cc(N3CCC(N(CC4OCCCC4)C)CC3)ccc2)C(=O)CCC1
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)N1CCCC1=O)CC1CCCCO1
• InChI: InChI=1S/C22H33N3O2/c1-23(17-21-8-2-3-15-27-21)18-10-13-24(14-11-18)19-6-4-7-20(16-19)25-12-5-9-22(25)26/h4,6-7,16,18,21H,2-3,5,8-15,17H2,1H3
• InChIKey: PYZGPTPCZBUKDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-[methyl(oxan-2-ylmethyl)amino]piperidin-1-yl}phenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{4-[methyl(oxan-2-ylmethyl)amino]piperidin-1-yl}phenyl)pyrrolidin-2-one
• Synonyms: 1-(3-{4-[methyl(tetrahydro-2H-pyran-2-ylmethyl)amino]-1-piperidinyl}phenyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0701176
• LogD (pH = 7.4): 0.26359496
• Log P: 2.3000329
• Molar Refractivity: 109.6676 cm^3
• Polarizability: 42.16101 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.35
• LOG S: -4.77
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5