3-(2H-1,3-benzodioxol-5-yl)-1-{4-[2-(pyridin-2-yl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 374509
• Molecular Formular: C27H26N4O3
• Molecular Mass: 454.52034
• Monoisotopic Mass: 454.20049071
• SMILES: c1(nc2c(n1C1CCN(C(=O)CCc3cc4c(OCO4)cc3)CC1)cccc2)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1cccc2)c1ccccn1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H26N4O3/c32-26(11-9-19-8-10-24-25(17-19)34-18-33-24)30-15-12-20(13-16-30)31-23-7-2-1-5-21(23)29-27(31)22-6-3-4-14-28-22/h1-8,10,14,17,20H,9,11-13,15-16,18H2
• InChIKey: KUGRBJUVXDXDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-{4-[2-(pyridin-2-yl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-{4-[2-(pyridin-2-yl)-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1-{1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-piperidinyl}-2-(2-pyridinyl)-1H-benzimidazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0
• Log P: 2.79
• LOG S: -5.29
• Polar Surface Area: 69.48 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.831808
• LogD (pH = 7.4): 3.8319685
• Log P: 3.8319707
• Molar Refractivity: 137.25 cm^3
• Polarizability: 51.302437 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5