(3S,4S)-N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-4-(dimethylamino)-3-hydroxypiperidine-1-carboxamide

• ChemBase ID: 414466
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1(cnc2c1cccc2)c1ccc(NC(=O)N2C[C@@H]([C@H](CC2)N(C)C)O)cc1
• Canonical SMILES: CN([C@H]1CCN(C[C@@H]1O)C(=O)Nc1ccc(cc1)n1cnc2c1cccc2)C
• InChI: InChI=1S/C21H25N5O2/c1-24(2)19-11-12-25(13-20(19)27)21(28)23-15-7-9-16(10-8-15)26-14-22-17-5-3-4-6-18(17)26/h3-10,14,19-20,27H,11-13H2,1-2H3,(H,23,28)/t19-,20-/m0/s1
• InChIKey: ALWBOOYPBNXOSQ-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-4-(dimethylamino)-3-hydroxypiperidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-N-[4-(1,3-benzodiazol-1-yl)phenyl]-4-(dimethylamino)-3-hydroxypiperidine-1-carboxamide
• Synonyms: (3S*,4S*)-N-[4-(1H-benzimidazol-1-yl)phenyl]-4-(dimethylamino)-3-hydroxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.09454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.611779
• LogD (pH = 7.4): 0.08294588
• Log P: 1.8291669
• Molar Refractivity: 119.8434 cm^3
• Polarizability: 43.409462 Å^3
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -3.3
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 3