4-[2-({4-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-5-methylpyrimidin-2-yl}sulfanyl)ethyl]morpholine

• ChemBase ID: 795411
• Molecular Formular: C24H30N4O4S
• Molecular Mass: 470.5844
• Monoisotopic Mass: 470.19877646
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1ccc2c(c1)OCO2)SCCN1CCOCC1
• InChI: InChI=1S/C24H30N4O4S/c1-17-14-25-24(33-12-9-27-7-10-30-11-8-27)26-22(17)19-3-2-6-28(15-19)23(29)18-4-5-20-21(13-18)32-16-31-20/h4-5,13-14,19H,2-3,6-12,15-16H2,1H3
• InChIKey: OUSNVSHPBWLWBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({4-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-5-methylpyrimidin-2-yl}sulfanyl)ethyl]morpholine
• IUPAC Traditional name: 4-[2-({4-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-5-methylpyrimidin-2-yl}sulfanyl)ethyl]morpholine
• Synonyms: 4-[2-({4-[1-(1,3-benzodioxol-5-ylcarbonyl)-3-piperidinyl]-5-methyl-2-pyrimidinyl}thio)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.1519904
• LogD (pH = 7.4): 2.8650908
• Log P: 2.8888245
• Molar Refractivity: 128.6376 cm^3
• Polarizability: 49.31315 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.33
• LOG S: -3.41
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 6