N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-amine

• ChemBase ID: 553103
• Molecular Formular: C15H22N4
• Molecular Mass: 258.36198
• Monoisotopic Mass: 258.18444672
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C1CCNCC1)C
• Canonical SMILES: CN(C1CCNCC1)Cc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C15H22N4/c1-11-3-4-13-14(9-11)18-15(17-13)10-19(2)12-5-7-16-8-6-12/h3-4,9,12,16H,5-8,10H2,1-2H3,(H,17,18)
• InChIKey: CCAJSXQEIBKTTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-amine
• IUPAC Traditional name: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-amine
• Synonyms: N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.763859
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8724484
• LogD (pH = 7.4): -1.3193656
• Log P: 1.3006442
• Molar Refractivity: 78.0358 cm^3
• Polarizability: 31.67897 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.11
• LOG S: -1.88
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3