1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase ID: 735208
• Molecular Formular: C18H26ClN5O2S
• Molecular Mass: 411.94934
• Monoisotopic Mass: 411.14957378
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1Cl)C)CCc1ccccn1
• InChI: InChI=1S/C18H26ClN5O2S/c1-14-17(18(19)23(3)21-14)27(25,26)24-11-6-8-16(13-24)22(2)12-9-15-7-4-5-10-20-15/h4-5,7,10,16H,6,8-9,11-13H2,1-3H3
• InChIKey: HAUWEQPMAOHMJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC Traditional name: 1-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• Synonyms: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0406387
• LogD (pH = 7.4): 0.6903309
• Log P: 1.2144086
• Molar Refractivity: 118.1733 cm^3
• Polarizability: 42.072113 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.06
• LOG S: -2.3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5