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

• ChemBase ID: 732487
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1(C(N2CCN(Cc3ccncc3)CCC2)C(=O)O)c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)C(c1cccc2c1cccc2)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H25N3O2/c27-23(28)22(21-8-3-6-19-5-1-2-7-20(19)21)26-14-4-13-25(15-16-26)17-18-9-11-24-12-10-18/h1-3,5-12,22H,4,13-17H2,(H,27,28)
• InChIKey: ZNHBYVZWCUETOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4484396
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1539415
• LogD (pH = 7.4): 0.27489913
• Log P: 0.27421534
• Molar Refractivity: 110.252 cm^3
• Polarizability: 44.127327 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.91
• LOG S: -5.19
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5