4-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase ID: 752909
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: n1c([nH]c2c1cccc2)CC1CN(c2cc(C(=O)NC(C)C)ncc2)CCC1
• Canonical SMILES: CC(NC(=O)c1nccc(c1)N1CCCC(C1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H27N5O/c1-15(2)24-22(28)20-13-17(9-10-23-20)27-11-5-6-16(14-27)12-21-25-18-7-3-4-8-19(18)26-21/h3-4,7-10,13,15-16H,5-6,11-12,14H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: RIIYZPOSLBABGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC Traditional name: 4-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-N-isopropylpyridine-2-carboxamide
• Synonyms: 4-[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]-N-isopropyl-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.514471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3130658
• LogD (pH = 7.4): 3.0194418
• Log P: 3.0427473
• Molar Refractivity: 110.7457 cm^3
• Polarizability: 43.087234 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.06
• LOG S: -2.86
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5