4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-(2-methyloxolane-2-carbonyl)piperidine

• ChemBase ID: 857927
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: n1nc(cn1CC1CCN(C(=O)C2(OCCC2)C)CC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)C(=O)C1(C)CCCO1
• InChI: InChI=1S/C16H26N4O3/c1-16(6-3-9-23-16)15(21)19-7-4-13(5-8-19)10-20-11-14(12-22-2)17-18-20/h11,13H,3-10,12H2,1-2H3
• InChIKey: PFDSLAABMHDTQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-(2-methyloxolane-2-carbonyl)piperidine
• IUPAC Traditional name: 4-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}-1-(2-methyloxolane-2-carbonyl)piperidine
• Synonyms: 4-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-[(2-methyltetrahydro-2-furanyl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5681769
• LogD (pH = 7.4): 0.56817794
• Log P: 0.568178
• Molar Refractivity: 97.3566 cm^3
• Polarizability: 33.147743 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.04
• LOG S: -2.83
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5