N-(3-cyano-4-ethoxyphenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 604517
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)Nc1cc(C#N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C21H30N4O3/c1-2-28-20-7-6-18(15-17(20)16-22)23-21(26)25-9-4-3-5-19(25)8-10-24-11-13-27-14-12-24/h6-7,15,19H,2-5,8-14H2,1H3,(H,23,26)
• InChIKey: BMIFFGBAIQEERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyano-4-ethoxyphenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-cyano-4-ethoxyphenyl)-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(3-cyano-4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.4
• LOG S: -4.33
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 0.5589447
• LogD (pH = 7.4): 1.9786879
• Log P: 2.1502326
• Molar Refractivity: 110.0957 cm^3
• Polarizability: 41.719215 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.624094
• H Acceptors: 5
• H Donor: 1