1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[(2S)-3-methylbutan-2-yl]piperidin-4-amine

• ChemBase ID: 724105
• Molecular Formular: C20H29N3S
• Molecular Mass: 343.52936
• Monoisotopic Mass: 343.20821894
• SMILES: n1c(csc1C)c1ccc(N2CCC(N[C@H](C(C)C)C)CC2)cc1
• Canonical SMILES: CC([C@@H](NC1CCN(CC1)c1ccc(cc1)c1csc(n1)C)C)C
• InChI: InChI=1S/C20H29N3S/c1-14(2)15(3)21-18-9-11-23(12-10-18)19-7-5-17(6-8-19)20-13-24-16(4)22-20/h5-8,13-15,18,21H,9-12H2,1-4H3/t15-/m0/s1
• InChIKey: OZHCFFVASREDBK-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[(2S)-3-methylbutan-2-yl]piperidin-4-amine
• IUPAC Traditional name: 1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[(2S)-3-methylbutan-2-yl]piperidin-4-amine
• Synonyms: N-[(1S)-1,2-dimethylpropyl]-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96033865
• LogD (pH = 7.4): 1.1922647
• Log P: 4.200859
• Molar Refractivity: 103.2193 cm^3
• Polarizability: 41.19971 Å^3
• Polar Surface Area: 28.16 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: 4.48
• LOG S: -4.53
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5