3-({[1-(thian-4-yl)piperidin-4-yl]carbamoyl}amino)benzamide

• ChemBase ID: 334324
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: C(=O)(Nc1cc(C(=O)N)ccc1)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H26N4O2S/c19-17(23)13-2-1-3-15(12-13)21-18(24)20-14-4-8-22(9-5-14)16-6-10-25-11-7-16/h1-3,12,14,16H,4-11H2,(H2,19,23)(H2,20,21,24)
• InChIKey: PECFIALSVHENDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(thian-4-yl)piperidin-4-yl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 3-({[1-(thian-4-yl)piperidin-4-yl]carbamoyl}amino)benzamide
• Synonyms: 3-[({[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.158233
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.5229535
• LogD (pH = 7.4): -1.1550798
• Log P: 0.8311934
• Molar Refractivity: 103.477 cm^3
• Polarizability: 38.886772 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.66
• LOG S: -3.26
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4