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

• ChemBase ID: 483213
• Molecular Formular: C19H27N3S
• Molecular Mass: 329.50278
• Monoisotopic Mass: 329.19256888
• SMILES: N1(c2ccc(c3ncsc3)cc2)CCC(N[C@H](C(C)C)C)CC1
• Canonical SMILES: C[C@@H](C(C)C)NC1CCN(CC1)c1ccc(cc1)c1ncsc1
• InChI: InChI=1S/C19H27N3S/c1-14(2)15(3)21-17-8-10-22(11-9-17)18-6-4-16(5-7-18)19-12-23-13-20-19/h4-7,12-15,17,21H,8-11H2,1-3H3/t15-/m0/s1
• InChIKey: VCMHLIJQDWMGHD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.837699
• LogD (pH = 7.4): 1.0692053
• Log P: 4.0777946
• Molar Refractivity: 98.7786 cm^3
• Polarizability: 39.438774 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: 3.98
• LOG S: -4.0
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 8