1-{4-[2-(3,4-dimethoxyphenyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}pent-4-en-1-one

• ChemBase ID: 481768
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: c1(nc2c(n1C1CCN(C(=O)CCC=C)CC1)cccc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: C=CCCC(=O)N1CCC(CC1)n1c(nc2c1cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H29N3O3/c1-4-5-10-24(29)27-15-13-19(14-16-27)28-21-9-7-6-8-20(21)26-25(28)18-11-12-22(30-2)23(17-18)31-3/h4,6-9,11-12,17,19H,1,5,10,13-16H2,2-3H3
• InChIKey: OWTZXZTWNQHYQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(3,4-dimethoxyphenyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}pent-4-en-1-one
• IUPAC Traditional name: 1-{4-[2-(3,4-dimethoxyphenyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}pent-4-en-1-one
• Synonyms: 2-(3,4-dimethoxyphenyl)-1-[1-(4-pentenoyl)-4-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6209104
• LogD (pH = 7.4): 3.730385
• Log P: 3.7319934
• Molar Refractivity: 131.4885 cm^3
• Polarizability: 48.62317 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.16
• LOG S: -4.44
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5