3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-N-(1,2,4-thiadiazol-5-yl)benzamide

• ChemBase ID: 777765
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: c1(ncns1)NC(=O)c1cc(CN2CC(Cn3cncc3)CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCCC(C1)Cn1cncc1)Nc1ncns1
• InChI: InChI=1S/C19H22N6OS/c26-18(23-19-21-13-22-27-19)17-5-1-3-15(9-17)10-24-7-2-4-16(11-24)12-25-8-6-20-14-25/h1,3,5-6,8-9,13-14,16H,2,4,7,10-12H2,(H,21,22,23,26)
• InChIKey: DZSZRDGAOMKLQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-N-(1,2,4-thiadiazol-5-yl)benzamide
• IUPAC Traditional name: 3-{[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-N-(1,2,4-thiadiazol-5-yl)benzamide
• Synonyms: 3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-N-1,2,4-thiadiazol-5-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.452973
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61479324
• LogD (pH = 7.4): 1.3466517
• Log P: 2.337686
• Molar Refractivity: 108.7209 cm^3
• Polarizability: 39.902275 Å^3
• Polar Surface Area: 75.94 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: 1.12
• LOG S: -2.94
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6