N-(1H-1,2,3-benzotriazol-5-yl)-4-[(3-methylphenyl)sulfanyl]piperidine-1-carboxamide

• ChemBase ID: 649460
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: C(=O)(N1CCC(Sc2cc(ccc2)C)CC1)Nc1cc2nn[nH]c2cc1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H21N5OS/c1-13-3-2-4-16(11-13)26-15-7-9-24(10-8-15)19(25)20-14-5-6-17-18(12-14)22-23-21-17/h2-6,11-12,15H,7-10H2,1H3,(H,20,25)(H,21,22,23)
• InChIKey: LNYBHCVQBMIRNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-5-yl)-4-[(3-methylphenyl)sulfanyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(1H-1,2,3-benzotriazol-5-yl)-4-[(3-methylphenyl)sulfanyl]piperidine-1-carboxamide
• Synonyms: N-1H-1,2,3-benzotriazol-5-yl-4-[(3-methylphenyl)thio]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.606418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.396428
• LogD (pH = 7.4): 3.3712296
• Log P: 3.3967643
• Molar Refractivity: 106.8107 cm^3
• Polarizability: 40.825737 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.25
• LOG S: -4.66
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3