N-(1-methanesulfonylpiperidin-4-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase ID: 530629
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2cc3c(nc2)CCCC3)CC1)C
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H23N3O3S/c1-23(21,22)19-8-6-14(7-9-19)18-16(20)13-10-12-4-2-3-5-15(12)17-11-13/h10-11,14H,2-9H2,1H3,(H,18,20)
• InChIKey: NWVMMYDISBMCSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methanesulfonylpiperidin-4-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-(1-methanesulfonylpiperidin-4-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-[1-(methylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.283794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13899808
• LogD (pH = 7.4): -0.095782846
• Log P: -0.09520081
• Molar Refractivity: 88.2579 cm^3
• Polarizability: 34.427525 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -3.19
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 2