3-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-1-ethyl-3-methylpiperidine

• ChemBase ID: 594419
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: n1n(cc(n1)C1CC1)C1CCN(C(=O)C2(CN(CCC2)CC)C)CC1
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C19H31N5O/c1-3-22-10-4-9-19(2,14-22)18(25)23-11-7-16(8-12-23)24-13-17(20-21-24)15-5-6-15/h13,15-16H,3-12,14H2,1-2H3
• InChIKey: YNSSLFOJTJYLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-1-ethyl-3-methylpiperidine
• IUPAC Traditional name: 3-[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-1-ethyl-3-methylpiperidine
• Synonyms: 3-{[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}-1-ethyl-3-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6690456
• LogD (pH = 7.4): -0.46843877
• Log P: 1.7404524
• Molar Refractivity: 109.8533 cm^3
• Polarizability: 38.040268 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.28
• LOG S: -2.81
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4