N-{2-[(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}phenyl)formamido]ethyl}acetamide

• ChemBase ID: 549228
• Molecular Formular: C20H31N3O4
• Molecular Mass: 377.47784
• Monoisotopic Mass: 377.23145649
• SMILES: N1(CCC(Oc2cc(C(=O)NCCNC(=O)C)ccc2OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCCNC(=O)C
• InChI: InChI=1S/C20H31N3O4/c1-14(2)23-11-7-17(8-12-23)27-19-13-16(5-6-18(19)26-4)20(25)22-10-9-21-15(3)24/h5-6,13-14,17H,7-12H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: OQZGBRGQXJWFKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}phenyl)formamido]ethyl}acetamide
• IUPAC Traditional name: N-[2-({3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxyphenyl}formamido)ethyl]acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.69
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 0.87

JChem

• Molar Refractivity: 104.9716 cm^3
• Polarizability: 40.475544 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.458672
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.621646
• LogD (pH = 7.4): -1.0063483
• Log P: 0.5542715