N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(piperidin-1-yl)butanamide

• ChemBase ID: 668655
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: n1c2c([nH]c1CNC(=O)CCCN1CCCCC1)ccc(c2C)C
• Canonical SMILES: O=C(NCc1nc2c([nH]1)ccc(c2C)C)CCCN1CCCCC1
• InChI: InChI=1S/C19H28N4O/c1-14-8-9-16-19(15(14)2)22-17(21-16)13-20-18(24)7-6-12-23-10-4-3-5-11-23/h8-9H,3-7,10-13H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: DKTMVGCTLMMCSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(piperidin-1-yl)butanamide
• IUPAC Traditional name: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(piperidin-1-yl)butanamide
• Synonyms: N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-4-(1-piperidinyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.249805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2595268
• LogD (pH = 7.4): 0.45949283
• Log P: 2.5716667
• Molar Refractivity: 97.3205 cm^3
• Polarizability: 38.609776 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: 2.89
• LOG S: -4.06
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6