(3E)-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]hept-3-enoic acid

• ChemBase ID: 692279
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1(C(C(=O)O)/C=C/CCC)CCC(Cn2nccc2)CC1
• Canonical SMILES: CCC/C=C/C(N1CCC(CC1)Cn1cccn1)C(=O)O
• InChI: InChI=1S/C16H25N3O2/c1-2-3-4-6-15(16(20)21)18-11-7-14(8-12-18)13-19-10-5-9-17-19/h4-6,9-10,14-15H,2-3,7-8,11-13H2,1H3,(H,20,21)/b6-4+
• InChIKey: KFFBLRWHSPSQBQ-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]hept-3-enoic acid
• IUPAC Traditional name: (3E)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]hept-3-enoic acid
• Synonyms: (3E)-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]hept-3-enoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.209741
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14430791
• LogD (pH = 7.4): -0.14763246
• Log P: -0.14423087
• Molar Refractivity: 95.0986 cm^3
• Polarizability: 32.06428 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -6.01
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7