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

• ChemBase ID: 546131
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: n1nc(cn1CC1CCN(C(=O)C2(CNCCC2)C)CC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCN(CC1)C(=O)C1(C)CCCNC1
• InChI: InChI=1S/C17H29N5O2/c1-17(6-3-7-18-13-17)16(23)21-8-4-14(5-9-21)10-22-11-15(12-24-2)19-20-22/h11,14,18H,3-10,12-13H2,1-2H3
• InChIKey: HOEMRPYGNNXOHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6948211
• LogD (pH = 7.4): -1.7994813
• Log P: 0.5072795
• Molar Refractivity: 103.6822 cm^3
• Polarizability: 35.789497 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.11
• LOG S: -2.86
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5