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

• ChemBase ID: 447940
• Molecular Formular: C20H29N3O5
• Molecular Mass: 391.46136
• Monoisotopic Mass: 391.21072104
• SMILES: c1(C(N2CCC(N3CCC(=O)NCC3)CC2)C(=O)O)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C(N1CCC(CC1)N1CCNC(=O)CC1)C(=O)O)OC
• InChI: InChI=1S/C20H29N3O5/c1-27-15-3-4-17(28-2)16(13-15)19(20(25)26)23-9-5-14(6-10-23)22-11-7-18(24)21-8-12-22/h3-4,13-14,19H,5-12H2,1-2H3,(H,21,24)(H,25,26)
• InChIKey: YZTZJSSBUBVWOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3578204
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.747353
• LogD (pH = 7.4): -2.5487614
• Log P: -2.4908855
• Molar Refractivity: 104.342 cm^3
• Polarizability: 40.809975 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.32
• LOG S: -5.71
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 6