1-(1-benzylpiperidin-4-yl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea

• ChemBase ID: 382856
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: c1(sc(nn1)C)NC(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1nnc(s1)C)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C16H21N5OS/c1-12-19-20-16(23-12)18-15(22)17-14-7-9-21(10-8-14)11-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H2,17,18,20,22)
• InChIKey: HHGJNXLINFHQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpiperidin-4-yl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
• IUPAC Traditional name: 1-(1-benzylpiperidin-4-yl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
• Synonyms: N-(1-benzylpiperidin-4-yl)-N'-(5-methyl-1,3,4-thiadiazol-2-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.353324
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5166389
• LogD (pH = 7.4): 0.21487649
• Log P: 1.2726715
• Molar Refractivity: 93.8033 cm^3
• Polarizability: 34.645294 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -3.35
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4