1-cyclopentyl-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 691689
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1c(n(c2c1cc(CNC(=O)C1CN(C(=O)CC1)C1CCCC1)cc2)C)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C21H28N4O2/c1-14-23-18-11-15(7-9-19(18)24(14)2)12-22-21(27)16-8-10-20(26)25(13-16)17-5-3-4-6-17/h7,9,11,16-17H,3-6,8,10,12-13H2,1-2H3,(H,22,27)
• InChIKey: RYPARACGOHCMSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-cyclopentyl-N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.597479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9371721
• LogD (pH = 7.4): 1.5742414
• Log P: 1.5961949
• Molar Refractivity: 103.8341 cm^3
• Polarizability: 41.21914 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -3.27
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4