N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 340464
• Molecular Formular: C24H37N3O5
• Molecular Mass: 447.56768
• Monoisotopic Mass: 447.2733213
• SMILES: N1(C(=O)CCN2OCCCC2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C24H37N3O5/c1-30-21-9-8-20(22(16-21)31-2)17-25-23(28)10-7-19-6-5-12-26(18-19)24(29)11-14-27-13-3-4-15-32-27/h8-9,16,19H,3-7,10-15,17-18H2,1-2H3,(H,25,28)
• InChIKey: DQDXTNLPVSVKGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.390002
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1739129
• LogD (pH = 7.4): 1.1745282
• Log P: 1.1745361
• Molar Refractivity: 122.6198 cm^3
• Polarizability: 48.023388 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.22
• LOG S: -2.77
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 8