2-(4-methoxy-3-methylphenyl)-2-[4-(5-oxo-1,4-diazepan-1-yl)piperidin-1-yl]acetic acid

• ChemBase ID: 533655
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: c1(C(N2CCC(N3CCC(=O)NCC3)CC2)C(=O)O)cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(N1CCC(CC1)N1CCNC(=O)CC1)C(=O)O
• InChI: InChI=1S/C20H29N3O4/c1-14-13-15(3-4-17(14)27-2)19(20(25)26)23-9-5-16(6-10-23)22-11-7-18(24)21-8-12-22/h3-4,13,16,19H,5-12H2,1-2H3,(H,21,24)(H,25,26)
• InChIKey: MIIFYVUHZPZEEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-3-methylphenyl)-2-[4-(5-oxo-1,4-diazepan-1-yl)piperidin-1-yl]acetic acid
• IUPAC Traditional name: (4-methoxy-3-methylphenyl)[4-(5-oxo-1,4-diazepan-1-yl)piperidin-1-yl]acetic acid
• Synonyms: (4-methoxy-3-methylphenyl)[4-(5-oxo-1,4-diazepan-1-yl)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.580642
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.460414
• LogD (pH = 7.4): -1.9872296
• Log P: -1.8493702
• Molar Refractivity: 102.92 cm^3
• Polarizability: 40.036484 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.82
• LOG S: -4.71
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5