2-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 699693
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: c1(C(=O)N2CC(c3ncncc3)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C18H18N4O/c23-18(17-10-13-4-1-2-6-16(13)21-17)22-9-3-5-14(11-22)15-7-8-19-12-20-15/h1-2,4,6-8,10,12,14,21H,3,5,9,11H2
• InChIKey: QVERNDRNZHBJJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 2-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]-1H-indole
• Synonyms: 2-{[3-(4-pyrimidinyl)-1-piperidinyl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.329267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9234438
• LogD (pH = 7.4): 1.923466
• Log P: 1.9234709
• Molar Refractivity: 88.7918 cm^3
• Polarizability: 34.659897 Å^3
• Polar Surface Area: 61.88 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: 1.3
• LOG S: -4.67
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2