({4-[1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine

• ChemBase ID: 534822
• Molecular Formular: C21H29N3OS
• Molecular Mass: 371.53946
• Monoisotopic Mass: 371.20313356
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N1CCCCC1c1ccc(cc1)CN(C)C)C
• InChI: InChI=1S/C21H29N3OS/c1-5-19-22-15(2)20(26-19)21(25)24-13-7-6-8-18(24)17-11-9-16(10-12-17)14-23(3)4/h9-12,18H,5-8,13-14H2,1-4H3
• InChIKey: YPHJEGWIJPTTQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-[1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• IUPAC Traditional name: ({4-[1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• Synonyms: (4-{1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-piperidinyl}benzyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.43642917
• LogD (pH = 7.4): 2.0667558
• Log P: 3.5934443
• Molar Refractivity: 108.5489 cm^3
• Polarizability: 41.427406 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.64
• LOG S: -4.16
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5