(3E)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]hept-3-enoic acid

• ChemBase ID: 706835
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(C(C(=O)O)/C=C/CCC)CCN(Cc2ccncc2)CCC1
• Canonical SMILES: CCC/C=C/C(N1CCCN(CC1)Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C18H27N3O2/c1-2-3-4-6-17(18(22)23)21-12-5-11-20(13-14-21)15-16-7-9-19-10-8-16/h4,6-10,17H,2-3,5,11-15H2,1H3,(H,22,23)/b6-4+
• InChIKey: ABYBKWYYNNIMOL-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5143795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5460886
• LogD (pH = 7.4): -0.43360916
• Log P: -0.43377635
• Molar Refractivity: 93.2274 cm^3
• Polarizability: 35.959515 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -4.34
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7