1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase ID: 764817
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)CCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1nc2c([nH]1)cccc2)CCc1ccccn1
• InChI: InChI=1S/C21H24N4O/c26-21(11-10-17-7-3-4-12-22-17)25-13-5-6-16(15-25)14-20-23-18-8-1-2-9-19(18)24-20/h1-4,7-9,12,16H,5-6,10-11,13-15H2,(H,23,24)
• InChIKey: KDDKTDQQMHURFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• Synonyms: 2-({1-[3-(2-pyridinyl)propanoyl]-3-piperidinyl}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.016522
• LogD (pH = 7.4): 2.2931473
• Log P: 2.297796
• Molar Refractivity: 100.647 cm^3
• Polarizability: 40.413837 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.51
• LOG S: -2.58
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5