N-methyl-3-(1-phenylmethanesulfonylpiperidin-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 608793
• Molecular Formular: C23H31N3O3S
• Molecular Mass: 429.57554
• Monoisotopic Mass: 429.20861287
• SMILES: S(=O)(=O)(N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C23H31N3O3S/c1-25(17-14-22-11-5-6-15-24-22)23(27)13-12-20-10-7-16-26(18-20)30(28,29)19-21-8-3-2-4-9-21/h2-6,8-9,11,15,20H,7,10,12-14,16-19H2,1H3
• InChIKey: XFCAYXOLQUVSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(1-phenylmethanesulfonylpiperidin-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: N-methyl-3-(1-phenylmethanesulfonylpiperidin-3-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-[1-(benzylsulfonyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9947208
• LogD (pH = 7.4): 2.0381098
• Log P: 2.0386944
• Molar Refractivity: 118.3262 cm^3
• Polarizability: 46.908386 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.01
• LOG S: -4.44
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 8