3-(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)propan-1-ol

• ChemBase ID: 826131
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1C(CCCO)CCCC1
• Canonical SMILES: OCCCC1CCCCN1Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H29N3O/c1-15-8-9-17(12-16(15)2)20-18(13-21-22-20)14-23-10-4-3-6-19(23)7-5-11-24/h8-9,12-13,19,24H,3-7,10-11,14H2,1-2H3,(H,21,22)
• InChIKey: AYTZJAXWAMTSDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)propan-1-ol
• IUPAC Traditional name: 3-(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)propan-1-ol
• Synonyms: 3-(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-piperidinyl)-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.493476
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7234933
• LogD (pH = 7.4): 2.0950727
• Log P: 4.0760984
• Molar Refractivity: 100.7492 cm^3
• Polarizability: 39.649143 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.6
• LOG S: -2.96
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6