1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 566401
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)CCn2ncnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1nc2c([nH]1)cccc2)CCn1cncn1
• InChI: InChI=1S/C18H22N6O/c25-18(7-9-24-13-19-12-20-24)23-8-3-4-14(11-23)10-17-21-15-5-1-2-6-16(15)22-17/h1-2,5-6,12-14H,3-4,7-11H2,(H,21,22)
• InChIKey: JDORNCZFRFNLKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: 2-({1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinyl}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78021455
• LogD (pH = 7.4): 1.0115355
• Log P: 1.0155721
• Molar Refractivity: 106.1806 cm^3
• Polarizability: 37.214558 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.53
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5