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

• ChemBase ID: 861840
• Molecular Formular: C22H32N2O7
• Molecular Mass: 436.49868
• Monoisotopic Mass: 436.22095137
• SMILES: C(=O)(NC(CC(=O)OC)C(=O)OC)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC
• Canonical SMILES: COC(=O)C(NC(=O)c1ccc(c(c1)OC1CCN(CC1)C(C)C)OC)CC(=O)OC
• InChI: InChI=1S/C22H32N2O7/c1-14(2)24-10-8-16(9-11-24)31-19-12-15(6-7-18(19)28-3)21(26)23-17(22(27)30-5)13-20(25)29-4/h6-7,12,14,16-17H,8-11,13H2,1-5H3,(H,23,26)
• InChIKey: NGJVPYHIEQGEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-[(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}phenyl)formamido]butanedioate
• IUPAC Traditional name: 1,4-dimethyl 2-({3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxyphenyl}formamido)butanedioate
• Synonyms: dimethyl N-{3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzoyl}aspartate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.725152
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9464911
• LogD (pH = 7.4): -0.3309519
• Log P: 1.2291325
• Molar Refractivity: 113.7301 cm^3
• Polarizability: 44.54176 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.76
• LOG S: -3.54
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 7