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

• ChemBase ID: 559428
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)COC)CC1)CCc1c(OC)cccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)n1c(CCc2ccccc2OC)nc2c1cccc2
• InChI: InChI=1S/C24H29N3O3/c1-29-17-24(28)26-15-13-19(14-16-26)27-21-9-5-4-8-20(21)25-23(27)12-11-18-7-3-6-10-22(18)30-2/h3-10,19H,11-17H2,1-2H3
• InChIKey: RXUMHUHRJFZMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.835953
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.239194
• LogD (pH = 7.4): 2.7909315
• Log P: 2.807061
• Molar Refractivity: 116.2677 cm^3
• Polarizability: 46.191513 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: 2.69
• LOG S: -4.05
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5