1-{[1-(2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one

• ChemBase ID: 747798
• Molecular Formular: C15H21N3O2S
• Molecular Mass: 307.41114
• Monoisotopic Mass: 307.13544793
• SMILES: c1(C(=O)N2CCC(CN3C(=O)CCC3)CC2)sc(nc1)C
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1cnc(s1)C
• InChI: InChI=1S/C15H21N3O2S/c1-11-16-9-13(21-11)15(20)17-7-4-12(5-8-17)10-18-6-2-3-14(18)19/h9,12H,2-8,10H2,1H3
• InChIKey: DAGIWDIUDQOXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{[1-(2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one
• Synonyms: 1-({1-[(2-methyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}methyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.12671678
• LogD (pH = 7.4): 0.1268378
• Log P: 0.12683935
• Molar Refractivity: 81.7986 cm^3
• Polarizability: 30.944874 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.53
• LOG S: -2.3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3