1-(1H-imidazol-2-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane

• ChemBase ID: 488404
• Molecular Formular: C18H26N4
• Molecular Mass: 298.42584
• Monoisotopic Mass: 298.21574685
• SMILES: n1c([nH]cc1)CN1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCCN1CCCN(CC1)Cc1[nH]ccn1
• InChI: InChI=1S/C18H26N4/c1-2-6-17(7-3-1)8-4-11-21-12-5-13-22(15-14-21)16-18-19-9-10-20-18/h1-3,6-7,9-10H,4-5,8,11-16H2,(H,19,20)
• InChIKey: TWJZYUKJZDCZSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane
• Synonyms: 1-(1H-imidazol-2-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6330853
• LogD (pH = 7.4): 0.22221847
• Log P: 2.2341213
• Molar Refractivity: 91.7666 cm^3
• Polarizability: 35.58843 Å^3
• Polar Surface Area: 35.16 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: 2.42
• LOG S: -2.44
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6