3,5-dimethoxy-N-({1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 528925
• Molecular Formular: C21H29N3O5
• Molecular Mass: 403.47206
• Monoisotopic Mass: 403.21072104
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C21H29N3O5/c1-28-17-9-16(10-18(11-17)29-2)21(27)22-12-15-5-3-7-23(13-15)20(26)14-24-8-4-6-19(24)25/h9-11,15H,3-8,12-14H2,1-2H3,(H,22,27)
• InChIKey: POPLSPGGQYSSOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-N-({1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3,5-dimethoxy-N-({1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)benzamide
• Synonyms: 3,5-dimethoxy-N-({1-[(2-oxo-1-pyrrolidinyl)acetyl]-3-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.16652669
• Log P: -0.16652663
• Molar Refractivity: 107.9965 cm^3
• Polarizability: 41.317074 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.219588
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16652682

供应商提供(Chembridge)

• Log P: 0.81
• LOG S: -2.67
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1