1-(1,3-benzothiazol-2-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]piperidin-4-amine

• ChemBase ID: 322358
• Molecular Formular: C18H22N4S2
• Molecular Mass: 358.52408
• Monoisotopic Mass: 358.12858872
• SMILES: c1(nc2c(s1)cccc2)N1CCC(NCc2nc(cs2)CC)CC1
• Canonical SMILES: CCc1csc(n1)CNC1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H22N4S2/c1-2-13-12-23-17(20-13)11-19-14-7-9-22(10-8-14)18-21-15-5-3-4-6-16(15)24-18/h3-6,12,14,19H,2,7-11H2,1H3
• InChIKey: CNMJJHVYSAYOFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]piperidin-4-amine
• Synonyms: 1-(1,3-benzothiazol-2-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3336031
• LogD (pH = 7.4): 3.0683362
• Log P: 3.8378623
• Molar Refractivity: 99.5534 cm^3
• Polarizability: 39.561058 Å^3
• Polar Surface Area: 41.05 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: 3.81
• LOG S: -4.06
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5