N-[(3-methoxyphenyl)methyl]-3-{1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 851374
• Molecular Formular: C22H31N3O4
• Molecular Mass: 401.49924
• Monoisotopic Mass: 401.23145649
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C22H31N3O4/c1-29-19-7-2-5-18(13-19)14-23-20(26)10-9-17-6-3-11-24(15-17)22(28)16-25-12-4-8-21(25)27/h2,5,7,13,17H,3-4,6,8-12,14-16H2,1H3,(H,23,26)
• InChIKey: QJFNYKYNDODKFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-{1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-{1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(3-methoxybenzyl)-3-{1-[(2-oxo-1-pyrrolidinyl)acetyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.45153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.53022933
• LogD (pH = 7.4): 0.5302294
• Log P: 0.53022945
• Molar Refractivity: 110.1305 cm^3
• Polarizability: 42.65586 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.43
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7