{4-[(4-chlorophenyl)methyl]-1-(1-methoxypropan-2-yl)piperidin-4-yl}methanol

• ChemBase ID: 566575
• Molecular Formular: C17H26ClNO2
• Molecular Mass: 311.84684
• Monoisotopic Mass: 311.16520676
• SMILES: N1(CCC(Cc2ccc(Cl)cc2)(CC1)CO)C(COC)C
• Canonical SMILES: COCC(N1CCC(CC1)(CO)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H26ClNO2/c1-14(12-21-2)19-9-7-17(13-20,8-10-19)11-15-3-5-16(18)6-4-15/h3-6,14,20H,7-13H2,1-2H3
• InChIKey: XEYCPQKXGWCJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-chlorophenyl)methyl]-1-(1-methoxypropan-2-yl)piperidin-4-yl}methanol
• IUPAC Traditional name: {4-[(4-chlorophenyl)methyl]-1-(1-methoxypropan-2-yl)piperidin-4-yl}methanol
• Synonyms: [4-(4-chlorobenzyl)-1-(2-methoxy-1-methylethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.378167
• LogD (pH = 7.4): 1.1285974
• Log P: 2.8988476
• Molar Refractivity: 87.8916 cm^3
• Polarizability: 34.474564 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -2.51
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5