ethyl 4-{[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}piperidine-1-carboxylate

• ChemBase ID: 484046
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H28N4O2S/c1-2-26-20(25)23-12-9-15(10-13-23)21-16-6-5-11-24(14-16)19-22-17-7-3-4-8-18(17)27-19/h3-4,7-8,15-16,21H,2,5-6,9-14H2,1H3
• InChIKey: LIURPVOHYIUQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}piperidine-1-carboxylate
• Synonyms: ethyl 4-{[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]amino}-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.036131963
• LogD (pH = 7.4): 0.94769377
• Log P: 3.2367263
• Molar Refractivity: 107.0607 cm^3
• Polarizability: 42.658176 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.78
• LOG S: -5.64
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3