5-{[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase ID: 594308
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: n1c([nH]c2c1cccc2)CC1CN(Cc2cnc(N(C)C)cc2)CCC1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCCC(C1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H27N5/c1-25(2)21-10-9-17(13-22-21)15-26-11-5-6-16(14-26)12-20-23-18-7-3-4-8-19(18)24-20/h3-4,7-10,13,16H,5-6,11-12,14-15H2,1-2H3,(H,23,24)
• InChIKey: LYTBYVSZYIQYIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC Traditional name: 5-{[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• Synonyms: 5-{[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]methyl}-N,N-dimethyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.517569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3463805
• LogD (pH = 7.4): 1.7460604
• Log P: 3.3450518
• Molar Refractivity: 106.8314 cm^3
• Polarizability: 41.819836 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -3.3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5