1-{4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(cyclohex-1-en-1-yl)ethan-1-one

• ChemBase ID: 818118
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: c1(nnn(c1)C1CCN(C(=O)CC2=CCCCC2)CC1)C(N)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(N)(C)C)CC1=CCCCC1
• InChI: InChI=1S/C18H29N5O/c1-18(2,19)16-13-23(21-20-16)15-8-10-22(11-9-15)17(24)12-14-6-4-3-5-7-14/h6,13,15H,3-5,7-12,19H2,1-2H3
• InChIKey: NURXNYLPQFYERU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(cyclohex-1-en-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(cyclohex-1-en-1-yl)ethanone
• Synonyms: (1-{1-[1-(cyclohex-1-en-1-ylacetyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}-1-methylethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.439527
• LogD (pH = 7.4): 0.04022738
• Log P: 1.3792251
• Molar Refractivity: 106.8264 cm^3
• Polarizability: 36.756577 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.15
• LOG S: -3.06
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4