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

• ChemBase ID: 740747
• Molecular Formular: C17H22ClFN4S
• Molecular Mass: 368.8997832
• Monoisotopic Mass: 368.12377362
• SMILES: n1c(sc(c1Cl)CN1CC(Nc2ccc(F)cc2)CCC1)N(C)C
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C17H22ClFN4S/c1-22(2)17-21-16(18)15(24-17)11-23-9-3-4-14(10-23)20-13-7-5-12(19)6-8-13/h5-8,14,20H,3-4,9-11H2,1-2H3
• InChIKey: NUZQLTNFZGHIJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.302655
• LogD (pH = 7.4): 3.9002576
• Log P: 4.205156
• Molar Refractivity: 101.0716 cm^3
• Polarizability: 37.148563 Å^3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.46
• LOG S: -4.83
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 4