(1H-imidazol-2-ylmethyl)(methyl){[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine

• ChemBase ID: 553439
• Molecular Formular: C15H23N3
• Molecular Mass: 245.36322
• Monoisotopic Mass: 245.18919775
• SMILES: n1c([nH]cc1)CN(CC1=CC[C@@H](C(=C)C)CC1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C15H23N3/c1-12(2)14-6-4-13(5-7-14)10-18(3)11-15-16-8-9-17-15/h4,8-9,14H,1,5-7,10-11H2,2-3H3,(H,16,17)/t14-/m1/s1
• InChIKey: XKCNNQFIBCZGQM-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-imidazol-2-ylmethyl)(methyl){[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine
• IUPAC Traditional name: (1H-imidazol-2-ylmethyl)(methyl){[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine
• Synonyms: (1H-imidazol-2-ylmethyl){[(4S)-4-isopropenylcyclohex-1-en-1-yl]methyl}methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618478
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.93773377
• LogD (pH = 7.4): 2.1750894
• Log P: 2.3269575
• Molar Refractivity: 76.8762 cm^3
• Polarizability: 29.583782 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.13
• LOG S: -2.66
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5