1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]piperidin-4-amine

• ChemBase ID: 703266
• Molecular Formular: C18H22ClN5S
• Molecular Mass: 375.91878
• Monoisotopic Mass: 375.12844441
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(CC1)NCCc1n(ncc1)C
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)N1CCC(CC1)NCCc1ccnn1C
• InChI: InChI=1S/C18H22ClN5S/c1-23-15(5-9-21-23)4-8-20-14-6-10-24(11-7-14)18-22-16-3-2-13(19)12-17(16)25-18/h2-3,5,9,12,14,20H,4,6-8,10-11H2,1H3
• InChIKey: FDUZJHDNJROYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-amine
• Synonyms: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.070317514
• LogD (pH = 7.4): 0.8289151
• Log P: 3.2858624
• Molar Refractivity: 114.2507 cm^3
• Polarizability: 40.38771 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -2.96
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 5