1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase ID: 403326
• Molecular Formular: C20H29ClN4S
• Molecular Mass: 392.98906
• Monoisotopic Mass: 392.18014563
• SMILES: n1c(sc(c1Cl)CN1CC(N(CCc2ccccc2)C)CCC1)N(C)C
• Canonical SMILES: CN(C1CCCN(C1)Cc1sc(nc1Cl)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C20H29ClN4S/c1-23(2)20-22-19(21)18(26-20)15-25-12-7-10-17(14-25)24(3)13-11-16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-15H2,1-3H3
• InChIKey: PUUAGJYOQMOWNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC Traditional name: 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• Synonyms: 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-N-(2-phenylethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3849089
• LogD (pH = 7.4): 2.6035302
• Log P: 4.819734
• Molar Refractivity: 113.9591 cm^3
• Polarizability: 43.276775 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.79
• LOG S: -3.49
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 6