dimethyl(2-{2-[1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase ID: 537157
• Molecular Formular: C20H26N6S
• Molecular Mass: 382.52564
• Monoisotopic Mass: 382.19396586
• SMILES: s1c(nnc1c1ccccc1)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)c1nnc(s1)c1ccccc1)C
• InChI: InChI=1S/C20H26N6S/c1-24(2)14-15-25-13-10-21-18(25)16-8-11-26(12-9-16)20-23-22-19(27-20)17-6-4-3-5-7-17/h3-7,10,13,16H,8-9,11-12,14-15H2,1-2H3
• InChIKey: BDGJNLOHGPHYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{2-[1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{2-[1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]imidazol-1-yl}ethyl)amine
• Synonyms: N,N-dimethyl-2-{2-[1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6998829
• LogD (pH = 7.4): 1.4786577
• Log P: 3.0819736
• Molar Refractivity: 122.5002 cm^3
• Polarizability: 42.26816 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.39
• LOG S: -3.02
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6