2-(1-{[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine

• ChemBase ID: 641300
• Molecular Formular: C18H26FN5O2S
• Molecular Mass: 395.4947432
• Monoisotopic Mass: 395.17912432
• SMILES: S(=O)(=O)(c1cc(ccc1C)F)N1CCC(Cn2nnc(c2)C(N)(C)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)N1CCC(CC1)Cn1nnc(c1)C(N)(C)C)C
• InChI: InChI=1S/C18H26FN5O2S/c1-13-4-5-15(19)10-16(13)27(25,26)24-8-6-14(7-9-24)11-23-12-17(21-22-23)18(2,3)20/h4-5,10,12,14H,6-9,11,20H2,1-3H3
• InChIKey: FGIUHDYDTBEPFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC Traditional name: 2-(1-{[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)propan-2-amine
• Synonyms: 2-[1-({1-[(5-fluoro-2-methylphenyl)sulfonyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61072505
• LogD (pH = 7.4): 0.86767274
• Log P: 2.2089899
• Molar Refractivity: 114.0247 cm^3
• Polarizability: 39.900036 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.6
• LOG S: -2.44
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4