N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-3-yl]methyl}-2,3-dimethoxybenzamide

• ChemBase ID: 619959
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: n1c([nH]c2c1cccc2)CN1CC(CNC(=O)c2c(c(OC)ccc2)OC)CCC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H28N4O3/c1-29-20-11-5-8-17(22(20)30-2)23(28)24-13-16-7-6-12-27(14-16)15-21-25-18-9-3-4-10-19(18)26-21/h3-5,8-11,16H,6-7,12-15H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: YUKDYGZZQZKMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.478477
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5748947
• LogD (pH = 7.4): 2.102213
• Log P: 2.345081
• Molar Refractivity: 115.9799 cm^3
• Polarizability: 45.79724 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.56
• LOG S: -4.11
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 5