[(1-{1-[(2E)-hex-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]urea

• ChemBase ID: 357803
• Molecular Formular: C15H26N6O
• Molecular Mass: 306.40654
• Monoisotopic Mass: 306.21680948
• SMILES: n1n(cc(n1)CNC(=O)N)C1CCN(CC1)C/C=C/CCC
• Canonical SMILES: CCC/C=C/CN1CCC(CC1)n1nnc(c1)CNC(=O)N
• InChI: InChI=1S/C15H26N6O/c1-2-3-4-5-8-20-9-6-14(7-10-20)21-12-13(18-19-21)11-17-15(16)22/h4-5,12,14H,2-3,6-11H2,1H3,(H3,16,17,22)/b5-4+
• InChIKey: RMUFQSNFBXQOCP-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-{1-[(2E)-hex-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]urea
• IUPAC Traditional name: (1-{1-[(2E)-hex-2-en-1-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)methylurea
• Synonyms: N-[(1-{1-[(2E)-2-hexen-1-yl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.725656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.143192
• LogD (pH = 7.4): -0.3950638
• Log P: 0.7465997
• Molar Refractivity: 98.8794 cm^3
• Polarizability: 33.027607 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.48
• LOG S: -1.84
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 7