3-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase ID: 747492
• Molecular Formular: C13H21N3O2S
• Molecular Mass: 283.38974
• Monoisotopic Mass: 283.13544793
• SMILES: S(=O)(=O)(CC1CN(Cc2c(nccc2)N)CCC1)C
• Canonical SMILES: Nc1ncccc1CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C13H21N3O2S/c1-19(17,18)10-11-4-3-7-16(8-11)9-12-5-2-6-15-13(12)14/h2,5-6,11H,3-4,7-10H2,1H3,(H2,14,15)
• InChIKey: PUYVCAGYDGDFFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}pyridin-2-amine
• Synonyms: 3-({3-[(methylsulfonyl)methyl]piperidin-1-yl}methyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5178808
• LogD (pH = 7.4): -0.41164994
• Log P: -0.34748664
• Molar Refractivity: 78.0899 cm^3
• Polarizability: 30.278435 Å^3
• Polar Surface Area: 76.29 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: -0.45
• LOG S: 0.12
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 4