4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide

• ChemBase ID: 517400
• Molecular Formular: C22H29N3O5
• Molecular Mass: 415.48276
• Monoisotopic Mass: 415.21072104
• SMILES: c1(onc(c1)C)CN(C(=O)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1)C
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C22H29N3O5/c1-16-14-20(30-23-16)15-24(2)22(27)17-4-6-18(7-5-17)29-19-8-11-25(12-9-19)21(26)10-13-28-3/h4-7,14,19H,8-13,15H2,1-3H3
• InChIKey: BXBSHGSYOMTMGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
• IUPAC Traditional name: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
• Synonyms: 4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5705439
• LogD (pH = 7.4): 0.5705484
• Log P: 0.5705484
• Molar Refractivity: 112.7917 cm^3
• Polarizability: 42.65697 Å^3
• Polar Surface Area: 85.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.45
• LOG S: -3.02
• Polar Surface Area: 85.11 Å^2
• Rotatable Bonds: 7