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

• ChemBase ID: 499667
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: c1(C(N2CCN(Cc3cnccc3)CCC2)C(=O)O)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(N1CCCN(CC1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C21H27N3O4/c1-27-17-6-7-18(19(13-17)28-2)20(21(25)26)24-10-4-9-23(11-12-24)15-16-5-3-8-22-14-16/h3,5-8,13-14,20H,4,9-12,15H2,1-2H3,(H,25,26)
• InChIKey: VJOSKOXFIPPCCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9936677
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0826768
• LogD (pH = 7.4): -1.040711
• Log P: -1.0332737
• Molar Refractivity: 106.7282 cm^3
• Polarizability: 41.62243 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.39
• LOG S: -3.97
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 7