1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 553083
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCC)cn(nc1)C(C)C
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1cnn(c1)C(C)C)C(=O)O
• InChI: InChI=1S/C16H25N3O3/c1-4-6-16(15(21)22)7-5-8-18(11-16)14(20)13-9-17-19(10-13)12(2)3/h9-10,12H,4-8,11H2,1-3H3,(H,21,22)
• InChIKey: HYLXATPWWHHJQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1-isopropylpyrazole-4-carbonyl)-3-propylpiperidine-3-carboxylic acid
• Synonyms: 1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-propylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8820467
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.52281284
• LogD (pH = 7.4): -1.0765504
• Log P: 2.146651
• Molar Refractivity: 94.9315 cm^3
• Polarizability: 31.819288 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -2.57
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5