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

• ChemBase ID: 438035
• Molecular Formular: C25H30N2O2
• Molecular Mass: 390.5179
• Monoisotopic Mass: 390.23072821
• SMILES: c1(C(=O)N2CC(CO)(CCCc3ccccc3)CCC2)cn(c2c1cccc2)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cn(c2c1cccc2)C)CCCc1ccccc1
• InChI: InChI=1S/C25H30N2O2/c1-26-17-22(21-12-5-6-13-23(21)26)24(29)27-16-8-15-25(18-27,19-28)14-7-11-20-9-3-2-4-10-20/h2-6,9-10,12-13,17,28H,7-8,11,14-16,18-19H2,1H3
• InChIKey: OZYWFSVYCGPCBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-methyl-1H-indole-3-carbonyl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(1-methylindole-3-carbonyl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• Synonyms: [1-[(1-methyl-1H-indol-3-yl)carbonyl]-3-(3-phenylpropyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070425
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.373755
• LogD (pH = 7.4): 4.373755
• Log P: 4.373755
• Molar Refractivity: 117.5974 cm^3
• Polarizability: 46.154026 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.97
• LOG S: -6.38
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 6