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

• ChemBase ID: 626320
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: c1(NC(=O)c2ccc(CN3CC(Cn4cncc4)CCC3)cc2)snnc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC(C1)Cn1cncc1)Nc1cnns1
• InChI: InChI=1S/C19H22N6OS/c26-19(22-18-10-21-23-27-18)17-5-3-15(4-6-17)11-24-8-1-2-16(12-24)13-25-9-7-20-14-25/h3-7,9-10,14,16H,1-2,8,11-13H2,(H,22,26)
• InChIKey: YXUFAOOWBPUQGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.003101
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2603964
• LogD (pH = 7.4): 0.61634874
• Log P: 2.178507
• Molar Refractivity: 107.6838 cm^3
• Polarizability: 39.90558 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: 1.87
• LOG S: -3.58
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6