2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-[4-(3-hydroxypropyl)phenyl]acetic acid

• ChemBase ID: 486155
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: N1(C(C(=O)O)c2ccc(cc2)CCCO)CCN(C2CCCCC2)CCC1
• Canonical SMILES: OCCCc1ccc(cc1)C(N1CCCN(CC1)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C22H34N2O3/c25-17-4-6-18-9-11-19(12-10-18)21(22(26)27)24-14-5-13-23(15-16-24)20-7-2-1-3-8-20/h9-12,20-21,25H,1-8,13-17H2,(H,26,27)
• InChIKey: QPQQYOHWXBCWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-[4-(3-hydroxypropyl)phenyl]acetic acid
• IUPAC Traditional name: (4-cyclohexyl-1,4-diazepan-1-yl)[4-(3-hydroxypropyl)phenyl]acetic acid
• Synonyms: (4-cyclohexyl-1,4-diazepan-1-yl)[4-(3-hydroxypropyl)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5930938
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0536075
• LogD (pH = 7.4): 0.52960646
• Log P: 0.53971606
• Molar Refractivity: 108.5322 cm^3
• Polarizability: 42.4354 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.41
• LOG S: -6.91
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 7