[4-benzyl-1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-4-yl]methanol

• ChemBase ID: 547469
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: c12c(c([nH]c1ccc(C(=O)N1CCC(Cc3ccccc3)(CC1)CO)c2)C)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C)Cc1ccccc1
• InChI: InChI=1S/C24H28N2O2/c1-17-18(2)25-22-9-8-20(14-21(17)22)23(28)26-12-10-24(16-27,11-13-26)15-19-6-4-3-5-7-19/h3-9,14,25,27H,10-13,15-16H2,1-2H3
• InChIKey: KIJCBHSXYCKGNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-benzyl-1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [4-benzyl-1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-4-yl]methanol
• Synonyms: {4-benzyl-1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.090897
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8180165
• LogD (pH = 7.4): 3.8180168
• Log P: 3.8180168
• Molar Refractivity: 113.8436 cm^3
• Polarizability: 44.22155 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: 3.51
• LOG S: -5.37
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 4