1-(3-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one

• ChemBase ID: 493466
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1(C(=O)CCN2C(=O)CCC2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C20H29N3O4/c1-26-17-8-7-15(13-18(17)27-2)21-16-5-3-11-23(14-16)20(25)9-12-22-10-4-6-19(22)24/h7-8,13,16,21H,3-6,9-12,14H2,1-2H3
• InChIKey: YXZHYYYIVOOVTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one
• Synonyms: 1-(3-{3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}-3-oxopropyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3080305
• LogD (pH = 7.4): 0.4225185
• Log P: 0.42419332
• Molar Refractivity: 103.9746 cm^3
• Polarizability: 39.590614 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -2.15
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5