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

• ChemBase ID: 595969
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(C(N2CCN(Cc3cnccc3)CCC2)C(=O)O)c(c(ccc1)C)C
• Canonical SMILES: OC(=O)C(c1cccc(c1C)C)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H27N3O2/c1-16-6-3-8-19(17(16)2)20(21(25)26)24-11-5-10-23(12-13-24)15-18-7-4-9-22-14-18/h3-4,6-9,14,20H,5,10-13,15H2,1-2H3,(H,25,26)
• InChIKey: WZFKJCVPKPXYQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -4.77
• Polar Surface Area: 56.67 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 1.4196427
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22936536
• LogD (pH = 7.4): 0.3126019
• Log P: 0.31147626
• Molar Refractivity: 103.8842 cm^3
• Polarizability: 40.115498 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5