1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-N-(4-methylpentan-2-yl)piperidin-4-amine

• ChemBase ID: 844020
• Molecular Formular: C20H30N4S
• Molecular Mass: 358.544
• Monoisotopic Mass: 358.21911798
• SMILES: c1(nnc(s1)C)c1cc(N2CCC(NC(CC(C)C)C)CC2)ccc1
• Canonical SMILES: CC(CC(NC1CCN(CC1)c1cccc(c1)c1nnc(s1)C)C)C
• InChI: InChI=1S/C20H30N4S/c1-14(2)12-15(3)21-18-8-10-24(11-9-18)19-7-5-6-17(13-19)20-23-22-16(4)25-20/h5-7,13-15,18,21H,8-12H2,1-4H3
• InChIKey: AKUSRDXEMAUGTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-N-(4-methylpentan-2-yl)piperidin-4-amine
• IUPAC Traditional name: 1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-N-(4-methylpentan-2-yl)piperidin-4-amine
• Synonyms: N-(1,3-dimethylbutyl)-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43395615
• LogD (pH = 7.4): 0.72091746
• Log P: 3.675422
• Molar Refractivity: 118.3575 cm^3
• Polarizability: 41.480602 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.82
• LOG S: -4.07
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 10