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

• ChemBase ID: 544192
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1(CCC(Oc2cc(C(=O)NCC(=O)N)ccc2OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCC(=O)N
• InChI: InChI=1S/C18H27N3O4/c1-12(2)21-8-6-14(7-9-21)25-16-10-13(4-5-15(16)24-3)18(23)20-11-17(19)22/h4-5,10,12,14H,6-9,11H2,1-3H3,(H2,19,22)(H,20,23)
• InChIKey: HDFXMOCQAFVTPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}phenyl)formamido]acetamide
• IUPAC Traditional name: 2-({3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxyphenyl}formamido)acetamide
• Synonyms: N-(2-amino-2-oxoethyl)-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468649
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9722867
• LogD (pH = 7.4): -1.3568399
• Log P: 0.20344944
• Molar Refractivity: 95.4848 cm^3
• Polarizability: 36.802746 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.1
• LOG S: -2.69
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 7