ethyl 1-(2-amino-1,3-benzothiazole-5-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase ID: 495291
• Molecular Formular: C25H29N3O3S
• Molecular Mass: 451.58106
• Monoisotopic Mass: 451.1929628
• SMILES: n1c(sc2c1cc(C(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)cc2)N
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1ccc2c(c1)nc(s2)N
• InChI: InChI=1S/C25H29N3O3S/c1-2-31-23(30)25(12-6-9-18-7-4-3-5-8-18)13-15-28(16-14-25)22(29)19-10-11-21-20(17-19)27-24(26)32-21/h3-5,7-8,10-11,17H,2,6,9,12-16H2,1H3,(H2,26,27)
• InChIKey: JZBHJZSRSJDMLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-amino-1,3-benzothiazole-5-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2-amino-1,3-benzothiazole-5-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-[(2-amino-1,3-benzothiazol-5-yl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.232132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.860411
• LogD (pH = 7.4): 4.8660526
• Log P: 4.866125
• Molar Refractivity: 126.4728 cm^3
• Polarizability: 49.39431 Å^3
• Polar Surface Area: 85.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.15
• LOG S: -6.83
• Polar Surface Area: 85.52 Å^2
• Rotatable Bonds: 6