N-[1-(1H-imidazol-1-yl)butan-2-yl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine

• ChemBase ID: 672783
• Molecular Formular: C20H26N6S
• Molecular Mass: 382.52564
• Monoisotopic Mass: 382.19396586
• SMILES: s1c(nnc1c1ccccc1)N1CCC(NC(Cn2cncc2)CC)CC1
• Canonical SMILES: CCC(Cn1cncc1)NC1CCN(CC1)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C20H26N6S/c1-2-17(14-25-13-10-21-15-25)22-18-8-11-26(12-9-18)20-24-23-19(27-20)16-6-4-3-5-7-16/h3-7,10,13,15,17-18,22H,2,8-9,11-12,14H2,1H3
• InChIKey: HDBBODYDWOGZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)butan-2-yl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine
• IUPAC Traditional name: N-[1-(imidazol-1-yl)butan-2-yl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)propyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.65036416
• LogD (pH = 7.4): 0.3370884
• Log P: 3.0551386
• Molar Refractivity: 121.4324 cm^3
• Polarizability: 42.34701 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -3.29
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 7