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

• ChemBase ID: 630545
• Molecular Formular: C21H31N3O5
• Molecular Mass: 405.48794
• Monoisotopic Mass: 405.22637111
• SMILES: N1(C(=O)CCN2OCCC2)CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C21H31N3O5/c1-27-18-11-17(12-19(13-18)28-2)21(26)22-14-16-5-3-7-23(15-16)20(25)6-9-24-8-4-10-29-24/h11-13,16H,3-10,14-15H2,1-2H3,(H,22,26)
• InChIKey: VUXQQTIZWLQNOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-N-({1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3,5-dimethoxy-N-({1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• Synonyms: N-({1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinyl}methyl)-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219591
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.11792259
• LogD (pH = 7.4): 0.11808649
• Log P: 0.11808863
• Molar Refractivity: 109.378 cm^3
• Polarizability: 42.306507 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -2.53
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 6