(3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-(4-methylphenyl)piperidine-3-carboxamide

• ChemBase ID: 375374
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)Nc2ccc(cc2)C)CNC1)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H30N4O3/c1-15-2-4-18(5-3-15)22-19(26)16-12-17(14-21-13-16)20(27)24-8-6-23(7-9-24)10-11-25/h2-5,16-17,21,25H,6-14H2,1H3,(H,22,26)/t16-,17+/m0/s1
• InChIKey: ZMMHCNCUURAGQO-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-(4-methylphenyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3S,5R)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-(4-methylphenyl)piperidine-3-carboxamide
• Synonyms: (3S*,5R*)-5-{[4-(2-hydroxyethyl)piperazin-1-yl]carbonyl}-N-(4-methylphenyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.301134
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.1627173
• LogD (pH = 7.4): -1.4894513
• Log P: 0.15994197
• Molar Refractivity: 106.2837 cm^3
• Polarizability: 40.66004 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.76
• LOG S: -2.58
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 5