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

• ChemBase ID: 383409
• Molecular Formular: C21H32ClN3O2
• Molecular Mass: 393.95068
• Monoisotopic Mass: 393.21830496
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H32ClN3O2/c1-27-14-10-23-21(26)18-6-4-11-25(16-18)19-8-12-24(13-9-19)15-17-5-2-3-7-20(17)22/h2-3,5,7,18-19H,4,6,8-16H2,1H3,(H,23,26)
• InChIKey: MKNPVZPAAGMLNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.856356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1988733
• LogD (pH = 7.4): -0.54263324
• Log P: 2.1442695
• Molar Refractivity: 110.8469 cm^3
• Polarizability: 43.3113 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: 2.37
• LOG S: -4.1
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7