[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol

• ChemBase ID: 668329
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(C(=O)N2CCC(C(c3ncccc3)O)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C19H26N4O2/c1-3-10-23-14(2)16(13-21-23)19(25)22-11-7-15(8-12-22)18(24)17-6-4-5-9-20-17/h4-6,9,13,15,18,24H,3,7-8,10-12H2,1-2H3
• InChIKey: FSBQCFAIISNMBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• IUPAC Traditional name: [1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• Synonyms: {1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}(2-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.552011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3074712
• LogD (pH = 7.4): 1.3562177
• Log P: 1.3568792
• Molar Refractivity: 108.4766 cm^3
• Polarizability: 36.821636 Å^3
• Polar Surface Area: 71.25 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: 0.34
• LOG S: -2.0
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5