{4-[(2-chlorophenyl)methyl]-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-4-yl}methanol

• ChemBase ID: 513280
• Molecular Formular: C24H27ClN2O2
• Molecular Mass: 410.93638
• Monoisotopic Mass: 410.17610579
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCC(Cc2c(Cl)cccc2)(CC1)CO)C)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1cccc2c1[nH]c(c2C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C24H27ClN2O2/c1-16-17(2)26-22-19(16)7-5-8-20(22)23(29)27-12-10-24(15-28,11-13-27)14-18-6-3-4-9-21(18)25/h3-9,26,28H,10-15H2,1-2H3
• InChIKey: BWOPVIMITHAMJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-chlorophenyl)methyl]-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-4-yl}methanol
• IUPAC Traditional name: {4-[(2-chlorophenyl)methyl]-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-4-yl}methanol
• Synonyms: {4-(2-chlorobenzyl)-1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.052559
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4220614
• LogD (pH = 7.4): 4.4220614
• Log P: 4.4220614
• Molar Refractivity: 118.6484 cm^3
• Polarizability: 46.056725 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.23
• LOG S: -6.27
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 4