N-{3-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide

• ChemBase ID: 449164
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCN(S(=O)(=O)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H24N4O3S/c1-20(25(2,23)24)11-9-16(22)21-10-5-6-13(12-21)17-18-14-7-3-4-8-15(14)19-17/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,18,19)
• InChIKey: VXPVLSWYHKICCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• IUPAC Traditional name: N-{3-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• Synonyms: N-{3-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-N-methylmethanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7275305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09613903
• LogD (pH = 7.4): 0.09919378
• Log P: 0.10244073
• Molar Refractivity: 95.2533 cm^3
• Polarizability: 38.854378 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -3.12
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 4