1-(1,3-benzothiazol-2-yl)-N-[2,2-dimethyl-3-(morpholin-4-yl)propyl]piperidin-3-amine

• ChemBase ID: 726027
• Molecular Formular: C21H32N4OS
• Molecular Mass: 388.56998
• Monoisotopic Mass: 388.22968266
• SMILES: c1(nc2c(s1)cccc2)N1CC(NCC(CN2CCOCC2)(C)C)CCC1
• Canonical SMILES: CC(CN1CCOCC1)(CNC1CCCN(C1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C21H32N4OS/c1-21(2,16-24-10-12-26-13-11-24)15-22-17-6-5-9-25(14-17)20-23-18-7-3-4-8-19(18)27-20/h3-4,7-8,17,22H,5-6,9-16H2,1-2H3
• InChIKey: SLOLBYUIQPSPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-N-[2,2-dimethyl-3-(morpholin-4-yl)propyl]piperidin-3-amine
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)-N-[2,2-dimethyl-3-(morpholin-4-yl)propyl]piperidin-3-amine
• Synonyms: 1-(1,3-benzothiazol-2-yl)-N-[2,2-dimethyl-3-(4-morpholinyl)propyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08172537
• LogD (pH = 7.4): 1.4033998
• Log P: 3.8387058
• Molar Refractivity: 111.6845 cm^3
• Polarizability: 44.828854 Å^3
• Polar Surface Area: 40.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.39
• LOG S: -2.83
• Polar Surface Area: 40.63 Å^2
• Rotatable Bonds: 6