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

• ChemBase ID: 673312
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: c1(sc(nn1)C)NC(=O)NCC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1nnc(s1)C)NCC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H23N5OS/c1-13-20-21-17(24-13)19-16(23)18-11-14-7-9-22(10-8-14)12-15-5-3-2-4-6-15/h2-6,14H,7-12H2,1H3,(H2,18,19,21,23)
• InChIKey: JZEOASFEALOQEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 36.48196 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.376078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.352561
• LogD (pH = 7.4): 0.19114582
• Log P: 1.6938846
• Molar Refractivity: 98.6213 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 2.65
• LOG S: -3.99