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

• ChemBase ID: 739899
• Molecular Formular: C19H30N4
• Molecular Mass: 314.4683
• Monoisotopic Mass: 314.24704698
• SMILES: c1(n(cnn1)C)CC1CCN(CC2=CC[C@@H](C(=C)C)CC2)CC1
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C19H30N4/c1-15(2)18-6-4-17(5-7-18)13-23-10-8-16(9-11-23)12-19-21-20-14-22(19)3/h4,14,16,18H,1,5-13H2,2-3H3/t18-/m1/s1
• InChIKey: BMYQJNHMFBXUQN-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidine
• IUPAC Traditional name: 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperidine
• Synonyms: 1-{[(4S)-4-isopropenylcyclohex-1-en-1-yl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.92079836
• LogD (pH = 7.4): 0.56172514
• Log P: 2.373911
• Molar Refractivity: 98.8615 cm^3
• Polarizability: 37.010933 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -3.08
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5