2-ethoxy-N-[(1S,2R)-2-{[1-(4-methoxyphenyl)piperidin-4-yl]amino}cyclobutyl]acetamide

• ChemBase ID: 625138
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: N1(c2ccc(cc2)OC)CCC(N[C@H]2[C@@H](NC(=O)COCC)CC2)CC1
• Canonical SMILES: CCOCC(=O)N[C@H]1CC[C@H]1NC1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H31N3O3/c1-3-26-14-20(24)22-19-9-8-18(19)21-15-10-12-23(13-11-15)16-4-6-17(25-2)7-5-16/h4-7,15,18-19,21H,3,8-14H2,1-2H3,(H,22,24)/t18-,19+/m1/s1
• InChIKey: AYTKSIIISAQGNQ-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-N-[(1S,2R)-2-{[1-(4-methoxyphenyl)piperidin-4-yl]amino}cyclobutyl]acetamide
• IUPAC Traditional name: 2-ethoxy-N-[(1S,2R)-2-{[1-(4-methoxyphenyl)piperidin-4-yl]amino}cyclobutyl]acetamide
• Synonyms: 2-ethoxy-N-((1S*,2R*)-2-{[1-(4-methoxyphenyl)-4-piperidinyl]amino}cyclobutyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.436186
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9336822
• LogD (pH = 7.4): -0.8518813
• Log P: 1.2972574
• Molar Refractivity: 102.5832 cm^3
• Polarizability: 39.896534 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.81
• LOG S: -2.53
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8