4-[(1-ethylpiperidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 864355
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: N1(C(=O)CC(C1)NC1CCN(CC1)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1CCC(CC1)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H29N3O/c1-2-24-12-10-19(11-13-24)23-20-14-22(26)25(16-20)15-18-8-5-7-17-6-3-4-9-21(17)18/h3-9,19-20,23H,2,10-16H2,1H3
• InChIKey: ZXYVOLARYQBMRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-ethylpiperidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[(1-ethylpiperidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-[(1-ethyl-4-piperidinyl)amino]-1-(1-naphthylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9815795
• LogD (pH = 7.4): -0.43262506
• Log P: 2.148333
• Molar Refractivity: 106.0567 cm^3
• Polarizability: 42.802742 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.33
• LOG S: -1.9
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4