{4-[(2-chlorophenyl)methyl]-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl}methanol

• ChemBase ID: 791254
• Molecular Formular: C20H28ClN3O
• Molecular Mass: 361.90882
• Monoisotopic Mass: 361.19209021
• SMILES: n1[nH]c(cc1CN1CCC(Cc2c(Cl)cccc2)(CC1)CO)C(C)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1n[nH]c(c1)C(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C20H28ClN3O/c1-15(2)19-11-17(22-23-19)13-24-9-7-20(14-25,8-10-24)12-16-5-3-4-6-18(16)21/h3-6,11,15,25H,7-10,12-14H2,1-2H3,(H,22,23)
• InChIKey: LAGXZTWADDMBCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-chlorophenyl)methyl]-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl}methanol
• IUPAC Traditional name: {4-[(2-chlorophenyl)methyl]-1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}methanol
• Synonyms: {4-(2-chlorobenzyl)-1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.134371
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8712187
• LogD (pH = 7.4): 3.4455297
• Log P: 3.7264335
• Molar Refractivity: 104.3524 cm^3
• Polarizability: 40.105877 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: 3.65
• LOG S: -3.62
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5