3-(1H-1,3-benzodiazol-1-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpropanamide

• ChemBase ID: 506124
• Molecular Formular: C26H34N4O2
• Molecular Mass: 434.57376
• Monoisotopic Mass: 434.26817635
• SMILES: n1cn(c2c1cccc2)CCC(=O)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)CCn1cnc2c1cccc2)C
• InChI: InChI=1S/C26H34N4O2/c1-28(26(31)14-18-30-20-27-23-8-4-5-9-24(23)30)19-21-11-15-29(16-12-21)17-13-22-7-3-6-10-25(22)32-2/h3-10,20-21H,11-19H2,1-2H3
• InChIKey: AXRUSMHQBYEYAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpropanamide
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpropanamide
• Synonyms: 3-(1H-benzimidazol-1-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.23446256
• LogD (pH = 7.4): 1.7244167
• Log P: 3.1814556
• Molar Refractivity: 128.3647 cm^3
• Polarizability: 50.812714 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.76
• LOG S: -4.3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8