3-(prop-2-en-1-yl)-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 776727
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)(CC=C)C(=O)O
• InChI: InChI=1S/C16H23N3O3/c1-3-7-16(15(21)22)8-5-11-18(12-16)14(20)13-6-9-17-19(13)10-4-2/h3,6,9H,1,4-5,7-8,10-12H2,2H3,(H,21,22)
• InChIKey: YMBMWJQPOQWFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yl)-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(prop-2-en-1-yl)-1-(2-propylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0118256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36974832
• LogD (pH = 7.4): -1.2840645
• Log P: 1.8686116
• Molar Refractivity: 94.9583 cm^3
• Polarizability: 31.574062 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.55
• LOG S: -1.9
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6