{3-ethyl-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}methanol

• ChemBase ID: 523034
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C18H26N2O/c1-3-18(14-21)9-6-10-20(13-18)12-16-11-15-7-4-5-8-17(15)19(16)2/h4-5,7-8,11,21H,3,6,9-10,12-14H2,1-2H3
• InChIKey: QTCVEPRNLKEOJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-ethyl-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {3-ethyl-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl}methanol
• Synonyms: {3-ethyl-1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23154649
• LogD (pH = 7.4): 1.4069334
• Log P: 2.9142191
• Molar Refractivity: 87.8488 cm^3
• Polarizability: 35.346962 Å^3
• Polar Surface Area: 28.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.93
• LOG S: -2.78
• Polar Surface Area: 28.4 Å^2
• Rotatable Bonds: 4