N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-[(dimethylcarbamoyl)amino]-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 735971
• Molecular Formular: C22H35N5O2
• Molecular Mass: 401.5456
• Monoisotopic Mass: 401.27907539
• SMILES: C(=O)(NCC(=O)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1)N(C)C
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)CNC(=O)N(C)C
• InChI: InChI=1S/C22H35N5O2/c1-25(2)22(29)24-15-21(28)27(17-19-6-5-11-23-14-19)16-18-9-12-26(13-10-18)20-7-3-4-8-20/h5-6,11,14,18,20H,3-4,7-10,12-13,15-17H2,1-2H3,(H,24,29)
• InChIKey: PERYNDLCGLVIAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-[(dimethylcarbamoyl)amino]-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-[(dimethylcarbamoyl)amino]-N-(pyridin-3-ylmethyl)acetamide
• Synonyms: N~1~-[(1-cyclopentylpiperidin-4-yl)methyl]-N~2~-[(dimethylamino)carbonyl]-N~1~-(pyridin-3-ylmethyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.780942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.75234
• LogD (pH = 7.4): -1.7270916
• Log P: 0.7744966
• Molar Refractivity: 114.6709 cm^3
• Polarizability: 44.356945 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: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -2.3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 7