N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-1-(propan-2-yl)piperidine-3-carboxamide

• ChemBase ID: 523130
• Molecular Formular: C19H27ClN4O
• Molecular Mass: 362.89688
• Monoisotopic Mass: 362.18733918
• SMILES: n1c2c([nH]c1CCCNC(=O)C1CN(C(C)C)CCC1)ccc(c2)Cl
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C19H27ClN4O/c1-13(2)24-10-4-5-14(12-24)19(25)21-9-3-6-18-22-16-8-7-15(20)11-17(16)23-18/h7-8,11,13-14H,3-6,9-10,12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: XVYWJVFMLCUELC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-1-(propan-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-1-isopropylpiperidine-3-carboxamide
• Synonyms: N-[3-(5-chloro-1H-benzimidazol-2-yl)propyl]-1-isopropyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.737348
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7651049
• LogD (pH = 7.4): 0.51181275
• Log P: 2.8229203
• Molar Refractivity: 101.2116 cm^3
• Polarizability: 40.614525 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.8
• LOG S: -4.24
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6