1-(cyclopropylmethyl)-3-hydroxy-3-({[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase ID: 793741
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: C1(=O)N(CC2CC2)CCCC1(O)CNCc1nc(cs1)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1scc(n1)C)CC1CC1
• InChI: InChI=1S/C15H23N3O2S/c1-11-9-21-13(17-11)7-16-10-15(20)5-2-6-18(14(15)19)8-12-3-4-12/h9,12,16,20H,2-8,10H2,1H3
• InChIKey: LHTHOFHFPMMACA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-3-hydroxy-3-({[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 1-(cyclopropylmethyl)-3-hydroxy-3-({[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)piperidin-2-one
• Synonyms: 1-(cyclopropylmethyl)-3-hydroxy-3-({[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)-2-piperidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.15
• LOG S: -2.94
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 81.6184 cm^3
• Polarizability: 32.04996 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.450894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3867146
• LogD (pH = 7.4): 0.090042606
• Log P: 0.29750383