(3R,5S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 527047
• Molecular Formular: C20H26N4O3S
• Molecular Mass: 402.51044
• Monoisotopic Mass: 402.17256171
• SMILES: n1c(sc2c1cccc2)CCNC(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C20H26N4O3S/c25-19(22-6-5-18-23-16-3-1-2-4-17(16)28-18)14-11-15(13-21-12-14)20(26)24-7-9-27-10-8-24/h1-4,14-15,21H,5-13H2,(H,22,25)/t14-,15+/m1/s1
• InChIKey: ZHNDVMDOGVXFHY-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5S*)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.441707
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6068296
• LogD (pH = 7.4): -1.13063
• Log P: 0.4283124
• Molar Refractivity: 106.1259 cm^3
• Polarizability: 42.752045 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.99
• LOG S: -2.98
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5