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

• ChemBase ID: 417806
• Molecular Formular: C19H25N7S
• Molecular Mass: 383.5137
• Monoisotopic Mass: 383.18921484
• SMILES: c1(nnc(s1)C)c1cc(N2CCC(NC(Cn3ncnc3)C)CC2)ccc1
• Canonical SMILES: CC(Cn1cncn1)NC1CCN(CC1)c1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H25N7S/c1-14(11-26-13-20-12-21-26)22-17-6-8-25(9-7-17)18-5-3-4-16(10-18)19-24-23-15(2)27-19/h3-5,10,12-14,17,22H,6-9,11H2,1-2H3
• InChIKey: REFZDCBSOAVVSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]piperidin-4-amine
• IUPAC Traditional name: 1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]piperidin-4-amine
• Synonyms: 1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6051172
• LogD (pH = 7.4): -0.7609236
• Log P: 1.6075653
• Molar Refractivity: 132.1018 cm^3
• Polarizability: 41.388283 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.77
• LOG S: -2.5
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6