1-(adamantan-1-yl)-4-(dimethyl-1,3-thiazole-5-carbonyl)piperazine

• ChemBase ID: 644498
• Molecular Formular: C20H29N3OS
• Molecular Mass: 359.52876
• Monoisotopic Mass: 359.20313356
• SMILES: c1(C(=O)N2CCN(C34CC5CC(C4)CC(C3)C5)CC2)c(nc(s1)C)C
• Canonical SMILES: O=C(c1sc(nc1C)C)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H29N3OS/c1-13-18(25-14(2)21-13)19(24)22-3-5-23(6-4-22)20-10-15-7-16(11-20)9-17(8-15)12-20/h15-17H,3-12H2,1-2H3
• InChIKey: SVILJPCUDMJTHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-4-(dimethyl-1,3-thiazole-5-carbonyl)piperazine
• IUPAC Traditional name: 1-(adamantan-1-yl)-4-(dimethyl-1,3-thiazole-5-carbonyl)piperazine
• Synonyms: 1-(1-adamantyl)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.42840388
• LogD (pH = 7.4): 1.3449917
• Log P: 2.2554314
• Molar Refractivity: 100.6214 cm^3
• Polarizability: 38.872032 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -4.03
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2