4-[2-({5-methyl-4-[1-(oxolane-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl}sulfanyl)ethyl]morpholine

• ChemBase ID: 683675
• Molecular Formular: C21H32N4O3S
• Molecular Mass: 420.56878
• Monoisotopic Mass: 420.2195119
• SMILES: N1(C(=O)C2COCC2)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C)C1COCC1
• InChI: InChI=1S/C21H32N4O3S/c1-16-13-22-21(29-12-8-24-6-10-27-11-7-24)23-19(16)17-3-2-5-25(14-17)20(26)18-4-9-28-15-18/h13,17-18H,2-12,14-15H2,1H3
• InChIKey: VXPHWKJGZNHGBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({5-methyl-4-[1-(oxolane-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl}sulfanyl)ethyl]morpholine
• IUPAC Traditional name: 4-[2-({5-methyl-4-[1-(oxolane-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl}sulfanyl)ethyl]morpholine
• Synonyms: 4-[2-({5-methyl-4-[1-(tetrahydro-3-furanylcarbonyl)-3-piperidinyl]-2-pyrimidinyl}thio)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8069269
• LogD (pH = 7.4): 1.5200276
• Log P: 1.543761
• Molar Refractivity: 116.1959 cm^3
• Polarizability: 44.79641 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.14
• LOG S: -1.74
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6