4-[1-(4-propylpyrimidine-5-carbonyl)piperidin-4-yl]thiomorpholine

• ChemBase ID: 680193
• Molecular Formular: C17H26N4OS
• Molecular Mass: 334.47954
• Monoisotopic Mass: 334.18273247
• SMILES: C(=O)(c1c(ncnc1)CCC)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C17H26N4OS/c1-2-3-16-15(12-18-13-19-16)17(22)21-6-4-14(5-7-21)20-8-10-23-11-9-20/h12-14H,2-11H2,1H3
• InChIKey: OGVHZDKPSVKVLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-propylpyrimidine-5-carbonyl)piperidin-4-yl]thiomorpholine
• IUPAC Traditional name: 4-[1-(4-propylpyrimidine-5-carbonyl)piperidin-4-yl]thiomorpholine
• Synonyms: 4-{1-[(4-propylpyrimidin-5-yl)carbonyl]piperidin-4-yl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8896968
• LogD (pH = 7.4): -0.14434752
• Log P: 1.0121675
• Molar Refractivity: 96.2247 cm^3
• Polarizability: 36.529152 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.88
• LOG S: -2.39
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4