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

• ChemBase ID: 441368
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: n1c(NC(=O)NC2CCN(Cc3ccccc3)CC2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C16H21N5OS/c1-12-17-16(23-20-12)19-15(22)18-14-7-9-21(10-8-14)11-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H2,17,18,19,20,22)
• InChIKey: JJRLHVCWPSAOAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.281829
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5509778
• LogD (pH = 7.4): 1.2149426
• Log P: 2.26982
• Molar Refractivity: 93.6775 cm^3
• Polarizability: 34.648163 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: 2.18
• LOG S: -3.48
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4