1-[2-(1-methyl-1H-indol-2-yl)pyrimidin-4-yl]piperidin-3-ol

• ChemBase ID: 767204
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(n(c2c(c1)cccc2)C)c1nc(N2CC(O)CCC2)ccn1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C18H20N4O/c1-21-15-7-3-2-5-13(15)11-16(21)18-19-9-8-17(20-18)22-10-4-6-14(23)12-22/h2-3,5,7-9,11,14,23H,4,6,10,12H2,1H3
• InChIKey: CSAMLCDOWJJOAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-methyl-1H-indol-2-yl)pyrimidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-(1-methylindol-2-yl)pyrimidin-4-yl]piperidin-3-ol
• Synonyms: 1-[2-(1-methyl-1H-indol-2-yl)pyrimidin-4-yl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.065753
• LogD (pH = 7.4): 3.1990895
• Log P: 3.2010937
• Molar Refractivity: 102.2397 cm^3
• Polarizability: 36.041058 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -2.55
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 2