[1-(1H-indole-2-carbonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol

• ChemBase ID: 568899
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H28N2O2/c27-18-24(12-6-9-19-7-2-1-3-8-19)13-15-26(16-14-24)23(28)22-17-20-10-4-5-11-21(20)25-22/h1-5,7-8,10-11,17,25,27H,6,9,12-16,18H2
• InChIKey: IXFQCSUISQUHMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1H-indole-2-carbonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(1H-indole-2-carbonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• Synonyms: [1-(1H-indol-2-ylcarbonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.329397
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9141724
• LogD (pH = 7.4): 3.9141681
• Log P: 3.9141724
• Molar Refractivity: 112.7322 cm^3
• Polarizability: 44.39146 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.81
• LOG S: -4.34
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 6