1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 405535
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C19H26N4O2/c1-4-9-23-13-16(15(3)21-23)18(24)22-10-7-19(25,8-11-22)17-6-5-14(2)12-20-17/h5-6,12-13,25H,4,7-11H2,1-3H3
• InChIKey: IBEFTESLMCMSGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(3-methyl-1-propylpyrazole-4-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.397561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2389756
• LogD (pH = 7.4): 1.3559644
• Log P: 1.3576995
• Molar Refractivity: 108.4361 cm^3
• Polarizability: 36.744152 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.23
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4