5-methoxy-3-methyl-2-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase ID: 475574
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(c2ncncc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C20H24N4O/c1-14-17-10-16(25-2)5-6-19(17)23-20(14)12-24-9-3-4-15(11-24)18-7-8-21-13-22-18/h5-8,10,13,15,23H,3-4,9,11-12H2,1-2H3
• InChIKey: YORXTDFBTRVSDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3-methyl-2-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 5-methoxy-3-methyl-2-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}-1H-indole
• Synonyms: 5-methoxy-3-methyl-2-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.042734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06606608
• LogD (pH = 7.4): 1.6536163
• Log P: 2.9226253
• Molar Refractivity: 99.9671 cm^3
• Polarizability: 39.40996 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -2.35