3-[(dimethylamino)methyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-ol

• ChemBase ID: 615493
• Molecular Formular: C13H24N4O
• Molecular Mass: 252.35586
• Monoisotopic Mass: 252.19501141
• SMILES: c1(n(ccn1)C)CN1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1nccn1C)C
• InChI: InChI=1S/C13H24N4O/c1-15(2)10-13(18)5-4-7-17(11-13)9-12-14-6-8-16(12)3/h6,8,18H,4-5,7,9-11H2,1-3H3
• InChIKey: ZCONWDHYOPIHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-piperidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.07
• LOG S: 0.03
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): -4.221197
• LogD (pH = 7.4): -2.2063227
• Log P: -0.18910916
• Molar Refractivity: 73.1914 cm^3
• Polarizability: 28.417562 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.041568
• H Acceptors: 4