3-(1H-1,3-benzodiazol-1-yl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 676809
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1cn(c2c1cccc2)CCC(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C20H28N4O2/c25-17-4-3-10-23(14-17)16-7-11-22(12-8-16)20(26)9-13-24-15-21-18-5-1-2-6-19(18)24/h1-2,5-6,15-17,25H,3-4,7-14H2
• InChIKey: RMTSTPMBNJMRST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1'-[3-(1H-benzimidazol-1-yl)propanoyl]-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.88596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9432976
• LogD (pH = 7.4): -1.1429379
• Log P: 0.6408543
• Molar Refractivity: 101.2194 cm^3
• Polarizability: 40.482693 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -3.0
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4