3-methyl-1-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]butan-1-ol

• ChemBase ID: 401502
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: c1(C(=O)N2CCC(C(CC(C)C)O)CC2)n[nH]cc1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1n[nH]cc1)O)C
• InChI: InChI=1S/C14H23N3O2/c1-10(2)9-13(18)11-4-7-17(8-5-11)14(19)12-3-6-15-16-12/h3,6,10-11,13,18H,4-5,7-9H2,1-2H3,(H,15,16)
• InChIKey: ONIIGIXMGBPYCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]butan-1-ol
• IUPAC Traditional name: 3-methyl-1-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]butan-1-ol
• Synonyms: 3-methyl-1-[1-(1H-pyrazol-3-ylcarbonyl)-4-piperidinyl]-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.322546
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4106097
• LogD (pH = 7.4): 1.4101031
• Log P: 1.4106181
• Molar Refractivity: 74.8799 cm^3
• Polarizability: 28.301708 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.08
• LOG S: -2.38
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4