N-methyl-1-phenylmethanesulfonyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase ID: 335417
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: S(=O)(=O)(N1CC(N(CCc2ncccc2)C)CCC1)Cc1ccccc1
• Canonical SMILES: CN(C1CCCN(C1)S(=O)(=O)Cc1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C20H27N3O2S/c1-22(15-12-19-10-5-6-13-21-19)20-11-7-14-23(16-20)26(24,25)17-18-8-3-2-4-9-18/h2-6,8-10,13,20H,7,11-12,14-17H2,1H3
• InChIKey: GWBAIHWOOLCMKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-phenylmethanesulfonyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC Traditional name: N-methyl-1-phenylmethanesulfonyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• Synonyms: 1-(benzylsulfonyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.15725014
• LogD (pH = 7.4): 1.5738237
• Log P: 2.0982592
• Molar Refractivity: 104.4599 cm^3
• Polarizability: 41.624092 Å^3
• Polar Surface Area: 53.51 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: 2.86
• LOG S: -2.79
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6