1-(4-{2-[2-(2-methoxyphenyl)ethyl]-1H-1,3-benzodiazol-1-yl}piperidin-1-yl)propan-1-one

• ChemBase ID: 699403
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)CC)CC1)CCc1c(OC)cccc1
• Canonical SMILES: CCC(=O)N1CCC(CC1)n1c(CCc2ccccc2OC)nc2c1cccc2
• InChI: InChI=1S/C24H29N3O2/c1-3-24(28)26-16-14-19(15-17-26)27-21-10-6-5-9-20(21)25-23(27)13-12-18-8-4-7-11-22(18)29-2/h4-11,19H,3,12-17H2,1-2H3
• InChIKey: BYTJPJXVPUHQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-[2-(2-methoxyphenyl)ethyl]-1H-1,3-benzodiazol-1-yl}piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(4-{2-[2-(2-methoxyphenyl)ethyl]-1,3-benzodiazol-1-yl}piperidin-1-yl)propan-1-one
• Synonyms: 2-[2-(2-methoxyphenyl)ethyl]-1-(1-propionyl-4-piperidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1138513
• LogD (pH = 7.4): 3.6655889
• Log P: 3.6817183
• Molar Refractivity: 114.4412 cm^3
• Polarizability: 45.51719 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.9
• LOG S: -5.17
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4