{4-benzyl-1-[4-(1H-indol-3-yl)butan-2-yl]piperidin-4-yl}methanol

• ChemBase ID: 716685
• Molecular Formular: C25H32N2O
• Molecular Mass: 376.53438
• Monoisotopic Mass: 376.25146365
• SMILES: [nH]1cc(c2c1cccc2)CCC(N1CCC(Cc2ccccc2)(CC1)CO)C
• Canonical SMILES: OCC1(CCN(CC1)C(CCc1c[nH]c2c1cccc2)C)Cc1ccccc1
• InChI: InChI=1S/C25H32N2O/c1-20(11-12-22-18-26-24-10-6-5-9-23(22)24)27-15-13-25(19-28,14-16-27)17-21-7-3-2-4-8-21/h2-10,18,20,26,28H,11-17,19H2,1H3
• InChIKey: YCDBAXACZLDYQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-benzyl-1-[4-(1H-indol-3-yl)butan-2-yl]piperidin-4-yl}methanol
• IUPAC Traditional name: {4-benzyl-1-[4-(1H-indol-3-yl)butan-2-yl]piperidin-4-yl}methanol
• Synonyms: {4-benzyl-1-[3-(1H-indol-3-yl)-1-methylpropyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.092287
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4474076
• LogD (pH = 7.4): 2.4293451
• Log P: 4.8982434
• Molar Refractivity: 117.0984 cm^3
• Polarizability: 46.76049 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.62
• LOG S: -4.24
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 7