N-methyl-4-[4-(2-phenylethyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 740749
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C18H23N3OS/c1-19-18-20-16(13-23-18)17(22)21-11-9-15(10-12-21)8-7-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,19,20)
• InChIKey: QRFBJIIPXHRGBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-[4-(2-phenylethyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N-methyl-4-[4-(2-phenylethyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• Synonyms: N-methyl-4-{[4-(2-phenylethyl)-1-piperidinyl]carbonyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.208254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6332283
• LogD (pH = 7.4): 3.633236
• Log P: 3.633236
• Molar Refractivity: 95.4209 cm^3
• Polarizability: 35.60442 Å^3
• Polar Surface Area: 45.23 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: 2.21
• LOG S: -3.49
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5