1-[1-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 384216
• Molecular Formular: C23H33N5O2
• Molecular Mass: 411.54042
• Monoisotopic Mass: 411.26342532
• SMILES: n1c([nH]c2c1ccc(C(=O)N1CCC(N3CCC(C(=O)NC(C)C)CC3)CC1)c2)C
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccc2c(c1)[nH]c(n2)C)C
• InChI: InChI=1S/C23H33N5O2/c1-15(2)24-22(29)17-6-10-27(11-7-17)19-8-12-28(13-9-19)23(30)18-4-5-20-21(14-18)26-16(3)25-20/h4-5,14-15,17,19H,6-13H2,1-3H3,(H,24,29)(H,25,26)
• InChIKey: KCENWGXLXJOAPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-[1-(2-methyl-3H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• Synonyms: N-isopropyl-1'-[(2-methyl-1H-benzimidazol-6-yl)carbonyl]-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.361865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.899784
• LogD (pH = 7.4): -0.86986476
• Log P: 0.97059435
• Molar Refractivity: 118.0003 cm^3
• Polarizability: 46.300827 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.05
• LOG S: -4.33
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 3