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

• ChemBase ID: 844081
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCc2c(OCC)cccc2)CNC1)N1CCCC1
• Canonical SMILES: CCOc1ccccc1CCNC(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H31N3O3/c1-2-27-19-8-4-3-7-16(19)9-10-23-20(25)17-13-18(15-22-14-17)21(26)24-11-5-6-12-24/h3-4,7-8,17-18,22H,2,5-6,9-15H2,1H3,(H,23,25)/t17-,18+/m1/s1
• InChIKey: YYHBTOYITNZMBS-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 105.4621 cm^3
• Polarizability: 41.11409 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.736457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9450397
• LogD (pH = 7.4): -0.46893898
• Log P: 1.090003

供应商提供(Chembridge)

• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -3.29