1-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3-(1,2,3-thiadiazol-5-yl)urea

• ChemBase ID: 526114
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c1(NC(=O)NCC(N2CCC(CC2)C)c2c(C)cccc2)snnc1
• Canonical SMILES: CC1CCN(CC1)C(c1ccccc1C)CNC(=O)Nc1cnns1
• InChI: InChI=1S/C18H25N5OS/c1-13-7-9-23(10-8-13)16(15-6-4-3-5-14(15)2)11-19-18(24)21-17-12-20-22-25-17/h3-6,12-13,16H,7-11H2,1-2H3,(H2,19,21,24)
• InChIKey: BXXKLWOSWLPDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3-(1,2,3-thiadiazol-5-yl)urea
• IUPAC Traditional name: 1-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3-(1,2,3-thiadiazol-5-yl)urea
• Synonyms: N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-N'-1,2,3-thiadiazol-5-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.59292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.30217367
• LogD (pH = 7.4): 2.0118556
• Log P: 3.0365658
• Molar Refractivity: 101.986 cm^3
• Polarizability: 38.33613 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.56
• LOG S: -4.86
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5