(3R,5R)-N-{2-[4-(dimethylamino)phenyl]ethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 642064
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCCc2ccc(N(C)C)cc2)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H32N4O2/c1-24(2)19-7-5-16(6-8-19)9-10-23-20(26)17-13-18(15-22-14-17)21(27)25-11-3-4-12-25/h5-8,17-18,22H,3-4,9-15H2,1-2H3,(H,23,26)/t17-,18-/m1/s1
• InChIKey: IWGRFGOHBWBNOI-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-N-{2-[4-(dimethylamino)phenyl]ethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5R)-N-{2-[4-(dimethylamino)phenyl]ethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5R*)-N-{2-[4-(dimethylamino)phenyl]ethyl}-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9765625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1372783
• LogD (pH = 7.4): -0.5614636
• Log P: 0.99891025
• Molar Refractivity: 108.6789 cm^3
• Polarizability: 41.575516 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.26
• LOG S: -2.99
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6