N-benzyl-N-methyl-3-[1-(pyridine-3-sulfonyl)piperidin-4-yl]propanamide

• ChemBase ID: 520531
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: S(=O)(=O)(N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1)c1cnccc1
• Canonical SMILES: CN(C(=O)CCC1CCN(CC1)S(=O)(=O)c1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O3S/c1-23(17-19-6-3-2-4-7-19)21(25)10-9-18-11-14-24(15-12-18)28(26,27)20-8-5-13-22-16-20/h2-8,13,16,18H,9-12,14-15,17H2,1H3
• InChIKey: KBSZRPFPYQDSHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-3-[1-(pyridine-3-sulfonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-benzyl-N-methyl-3-[1-(pyridine-3-sulfonyl)piperidin-4-yl]propanamide
• Synonyms: N-benzyl-N-methyl-3-[1-(3-pyridinylsulfonyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8801047
• LogD (pH = 7.4): 1.8801196
• Log P: 1.8801197
• Molar Refractivity: 109.6386 cm^3
• Polarizability: 43.19569 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.97
• LOG S: -3.09
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 6