5-{4-[5-(3-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 347226
• Molecular Formular: C27H27FN4O2S
• Molecular Mass: 490.5922832
• Monoisotopic Mass: 490.18387534
• SMILES: c1(c(nc(nc1)SCCOC)C1CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1)c1cc(F)ccc1
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C27H27FN4O2S/c1-34-13-14-35-27-30-17-23(19-3-2-4-22(28)16-19)25(31-27)18-8-11-32(12-9-18)26(33)21-5-6-24-20(15-21)7-10-29-24/h2-7,10,15-18,29H,8-9,11-14H2,1H3
• InChIKey: NPADXUAZFICWBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[5-(3-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 5-{4-[5-(3-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole
• Synonyms: 5-[(4-{5-(3-fluorophenyl)-2-[(2-methoxyethyl)thio]-4-pyrimidinyl}-1-piperidinyl)carbonyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.916987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6378136
• LogD (pH = 7.4): 4.6378317
• Log P: 4.6378317
• Molar Refractivity: 138.3725 cm^3
• Polarizability: 54.544662 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.57
• LOG S: -8.11
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6