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

• ChemBase ID: 383620
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: N1(C(=O)CC(C1)NC1CCN(CC1)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CN1CCC(CC1)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H27N3O/c1-23-11-9-18(10-12-23)22-19-13-21(25)24(15-19)14-17-7-4-6-16-5-2-3-8-20(16)17/h2-8,18-19,22H,9-15H2,1H3
• InChIKey: RUWYMIZOHLURKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1290214
• LogD (pH = 7.4): -0.6233113
• Log P: 1.7915252
• Molar Refractivity: 101.3081 cm^3
• Polarizability: 40.955986 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -1.58
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4