ethyl 1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 695845
• Molecular Formular: C22H31ClN2O3
• Molecular Mass: 406.94614
• Monoisotopic Mass: 406.20232054
• SMILES: C1(C(=O)OCC)(CN(C2CCN(C(=O)C)CC2)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCN(CC1)C(=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H31ClN2O3/c1-3-28-21(27)22(15-18-6-4-7-19(23)14-18)10-5-11-25(16-22)20-8-12-24(13-9-20)17(2)26/h4,6-7,14,20H,3,5,8-13,15-16H2,1-2H3
• InChIKey: MHRHKCIPQQRAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1'-acetyl-3-(3-chlorobenzyl)-1,4'-bipiperidine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.40984938
• LogD (pH = 7.4): 1.0213145
• Log P: 2.9140217
• Molar Refractivity: 111.4578 cm^3
• Polarizability: 43.70538 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.85
• LOG S: -2.38
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4