2-(3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase ID: 683568
• Molecular Formular: C18H26N4
• Molecular Mass: 298.42584
• Monoisotopic Mass: 298.21574685
• SMILES: n1cn(cc1)CC1CN(Cc2cc(ccc2)CCN)CCC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C18H26N4/c19-7-6-16-3-1-4-17(11-16)12-21-9-2-5-18(13-21)14-22-10-8-20-15-22/h1,3-4,8,10-11,15,18H,2,5-7,9,12-14,19H2
• InChIKey: QDJIQUNYQVEBLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-{[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenyl)ethanamine
• Synonyms: 2-(3-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]methyl}phenyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.939844
• LogD (pH = 7.4): -2.4975476
• Log P: 1.7463182
• Molar Refractivity: 91.9208 cm^3
• Polarizability: 35.501423 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -1.47
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 6