{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol

• ChemBase ID: 370099
• Molecular Formular: C23H35N3O
• Molecular Mass: 369.5435
• Monoisotopic Mass: 369.27801276
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)(CO)CCCc1ccccc1)C
• InChI: InChI=1S/C23H35N3O/c1-4-26-20(3)22(19(2)24-26)17-25-15-13-23(18-27,14-16-25)12-8-11-21-9-6-5-7-10-21/h5-7,9-10,27H,4,8,11-18H2,1-3H3
• InChIKey: BVLHDCWXFPEUDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol
• Synonyms: [1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-phenylpropyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6513007
• LogD (pH = 7.4): 2.366077
• Log P: 3.6544132
• Molar Refractivity: 124.8323 cm^3
• Polarizability: 43.630035 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.78
• LOG S: -4.63
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 7