methyl({2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}){[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine

• ChemBase ID: 543027
• Molecular Formular: C21H34N6O
• Molecular Mass: 386.53426
• Monoisotopic Mass: 386.27940974
• SMILES: c1(nnn(c1)CCN(CC1=CC[C@@H](C(=C)C)CC1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN(CC1=CC[C@H](CC1)C(=C)C)CCn1nnc(c1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H34N6O/c1-17(2)19-7-5-18(6-8-19)15-25(4)11-14-27-16-20(22-23-27)21(28)26-12-9-24(3)10-13-26/h5,16,19H,1,6-15H2,2-4H3/t19-/m1/s1
• InChIKey: HJVKVGLNXSCOCX-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}){[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine
• IUPAC Traditional name: methyl({2-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}){[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}amine
• Synonyms: N-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-N-methyl-2-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0066652
• LogD (pH = 7.4): 0.82567096
• Log P: 2.0274553
• Molar Refractivity: 125.8811 cm^3
• Polarizability: 43.283024 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.59
• LOG S: -1.99
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 7