[3-benzyl-1-(1H-indol-2-ylmethyl)piperidin-3-yl]methanol

• ChemBase ID: 816642
• Molecular Formular: C22H26N2O
• Molecular Mass: 334.45464
• Monoisotopic Mass: 334.20451346
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(Cc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc2c([nH]1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O/c25-17-22(14-18-7-2-1-3-8-18)11-6-12-24(16-22)15-20-13-19-9-4-5-10-21(19)23-20/h1-5,7-10,13,23,25H,6,11-12,14-17H2
• InChIKey: FVWNIYRFDWMGRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-benzyl-1-(1H-indol-2-ylmethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-benzyl-1-(1H-indol-2-ylmethyl)piperidin-3-yl]methanol
• Synonyms: [3-benzyl-1-(1H-indol-2-ylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.96317
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7612297
• LogD (pH = 7.4): 2.4492576
• Log P: 3.824347
• Molar Refractivity: 103.0471 cm^3
• Polarizability: 41.298576 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.63
• LOG S: -3.69
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 5