{4-[(2-chlorophenyl)methyl]-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl}methanol

• ChemBase ID: 601547
• Molecular Formular: C20H28ClN3O
• Molecular Mass: 361.90882
• Monoisotopic Mass: 361.19209021
• SMILES: n1(ncc(c1)CN1CCC(Cc2c(Cl)cccc2)(CC1)CO)C(C)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1cnn(c1)C(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C20H28ClN3O/c1-16(2)24-14-17(12-22-24)13-23-9-7-20(15-25,8-10-23)11-18-5-3-4-6-19(18)21/h3-6,12,14,16,25H,7-11,13,15H2,1-2H3
• InChIKey: TUAAMTSDQBMFMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-chlorophenyl)methyl]-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl}methanol
• IUPAC Traditional name: {4-[(2-chlorophenyl)methyl]-1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-4-yl}methanol
• Synonyms: {4-(2-chlorobenzyl)-1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89292616
• LogD (pH = 7.4): 2.6650596
• Log P: 3.4549642
• Molar Refractivity: 115.1127 cm^3
• Polarizability: 40.103867 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -3.68
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5