methyl (2R)-2-({2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)propanoate

• ChemBase ID: 700599
• Molecular Formular: C21H28N2O6
• Molecular Mass: 404.45682
• Monoisotopic Mass: 404.19473663
• SMILES: c1(C(=O)N[C@@H](C(=O)OC)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COC(=O)[C@H](NC(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C21H28N2O6/c1-13(21(26)28-3)22-19(24)17-12-16(27-2)6-7-18(17)29-15-8-10-23(11-9-15)20(25)14-4-5-14/h6-7,12-15H,4-5,8-11H2,1-3H3,(H,22,24)/t13-/m1/s1
• InChIKey: YVFXGWCZIAJCMY-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-({2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)propanoate
• IUPAC Traditional name: methyl (2R)-2-({2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)propanoate
• Synonyms: methyl N-(2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxybenzoyl)-D-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760736
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9583577
• LogD (pH = 7.4): 0.95835775
• Log P: 0.95835793
• Molar Refractivity: 105.4286 cm^3
• Polarizability: 40.892017 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.56
• LOG S: -4.19
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 6