methyl (2S)-2-({2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)-3-methylbutanoate

• ChemBase ID: 409319
• Molecular Formular: C23H32N2O6
• Molecular Mass: 432.50998
• Monoisotopic Mass: 432.22603675
• SMILES: c1(C(=O)N[C@H](C(=O)OC)C(C)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H32N2O6/c1-14(2)20(23(28)30-4)24-21(26)18-13-17(29-3)7-8-19(18)31-16-9-11-25(12-10-16)22(27)15-5-6-15/h7-8,13-16,20H,5-6,9-12H2,1-4H3,(H,24,26)/t20-/m0/s1
• InChIKey: MANYCDRPVIWXSK-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-({2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)-3-methylbutanoate
• Synonyms: methyl N-(2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxybenzoyl)-L-valinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.75338
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8458529
• LogD (pH = 7.4): 1.845853
• Log P: 1.8458532
• Molar Refractivity: 114.4242 cm^3
• Polarizability: 44.5554 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.49
• LOG S: -4.34
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 6