{4-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl}methanol

• ChemBase ID: 541445
• Molecular Formular: C23H26ClNO3
• Molecular Mass: 399.91044
• Monoisotopic Mass: 399.16012138
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C1COc2c(C1)cccc2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H26ClNO3/c24-20-7-5-17(6-8-20)14-23(16-26)9-11-25(12-10-23)22(27)19-13-18-3-1-2-4-21(18)28-15-19/h1-8,19,26H,9-16H2
• InChIKey: VNWWGBRZMSKBGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl}methanol
• IUPAC Traditional name: {4-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl}methanol
• Synonyms: [4-(4-chlorobenzyl)-1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6581717
• LogD (pH = 7.4): 3.6581717
• Log P: 3.6581717
• Molar Refractivity: 110.5745 cm^3
• Polarizability: 43.008724 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.56
• LOG S: -4.39
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4