1-(1-{2-[ethyl(methyl)amino]acetyl}piperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 682588
• Molecular Formular: C22H35N5O2
• Molecular Mass: 401.5456
• Monoisotopic Mass: 401.27907539
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)CN(CC)C)CC1
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C22H35N5O2/c1-3-25(2)17-21(28)26-13-9-20(10-14-26)27-12-6-7-18(16-27)22(29)24-15-19-8-4-5-11-23-19/h4-5,8,11,18,20H,3,6-7,9-10,12-17H2,1-2H3,(H,24,29)
• InChIKey: MDRIIUBUGKPUCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{2-[ethyl(methyl)amino]acetyl}piperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-{2-[ethyl(methyl)amino]acetyl}piperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(N-ethyl-N-methylglycyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.721659
• LogD (pH = 7.4): -2.6814506
• Log P: -0.07379949
• Molar Refractivity: 114.7683 cm^3
• Polarizability: 44.7466 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.41
• LOG S: -1.18
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 7