(3S,4R)-1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-3-methoxypiperidin-4-amine

• ChemBase ID: 577987
• Molecular Formular: C15H18ClN5O2
• Molecular Mass: 335.78872
• Monoisotopic Mass: 335.11490252
• SMILES: C(=O)(c1c(cc(n2cnnc2)cc1)Cl)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1ccc(cc1Cl)n1cnnc1
• InChI: InChI=1S/C15H18ClN5O2/c1-23-14-7-20(5-4-13(14)17)15(22)11-3-2-10(6-12(11)16)21-8-18-19-9-21/h2-3,6,8-9,13-14H,4-5,7,17H2,1H3/t13-,14+/m1/s1
• InChIKey: NNCZSXSFKMLUFD-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-3-methoxypiperidin-4-amine
• IUPAC Traditional name: (3S,4R)-1-[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]-3-methoxypiperidin-4-amine
• Synonyms: (3S*,4R*)-1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-3-methoxypiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1222563
• LogD (pH = 7.4): -2.029538
• Log P: -0.15799463
• Molar Refractivity: 99.1293 cm^3
• Polarizability: 33.832558 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.2
• LOG S: -2.79
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 3