2-(4-hydroxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase ID: 469095
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1(C(C(=O)O)c2ccc(cc2)O)CCN(Cc2cnccc2)CCC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H23N3O3/c23-17-6-4-16(5-7-17)18(19(24)25)22-10-2-9-21(11-12-22)14-15-3-1-8-20-13-15/h1,3-8,13,18,23H,2,9-12,14H2,(H,24,25)
• InChIKey: KDUQGCMCRYRHFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC Traditional name: (4-hydroxyphenyl)[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• Synonyms: (4-hydroxyphenyl)[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0666652
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0910926
• LogD (pH = 7.4): -1.0250086
• Log P: -1.0212255
• Molar Refractivity: 95.7827 cm^3
• Polarizability: 37.18692 Å^3
• Polar Surface Area: 76.9 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: 0.94
• LOG S: -2.68
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5