1-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase ID: 854973
• Molecular Formular: C23H37N3O2
• Molecular Mass: 387.55878
• Monoisotopic Mass: 387.28857744
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2c(ccc(c2)C)C)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cc(C)ccc1C
• InChI: InChI=1S/C23H37N3O2/c1-18-6-7-19(2)21(15-18)16-25-12-8-22(9-13-25)26-11-4-5-20(17-26)23(27)24-10-14-28-3/h6-7,15,20,22H,4-5,8-14,16-17H2,1-3H3,(H,24,27)
• InChIKey: IPLQMZSJIHHAGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• Synonyms: 1'-(2,5-dimethylbenzyl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.905235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.869184
• LogD (pH = 7.4): -0.51749134
• Log P: 2.5670676
• Molar Refractivity: 116.1245 cm^3
• Polarizability: 44.980907 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -4.32
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7