(3R,5R)-N-[2-(benzyloxy)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 437416
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCCOCc2ccccc2)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCCOCc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c24-19(22-8-11-26-15-16-6-2-1-3-7-16)17-12-18(14-21-13-17)20(25)23-9-4-5-10-23/h1-3,6-7,17-18,21H,4-5,8-15H2,(H,22,24)/t17-,18-/m1/s1
• InChIKey: KHROLLQYIQZUJA-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.718575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4798129
• LogD (pH = 7.4): -1.0037119
• Log P: 0.55522966
• Molar Refractivity: 100.5388 cm^3
• Polarizability: 39.28737 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -2.68
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7