4-(4-{1-[4-(pyrrolidin-1-yl)butyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase ID: 847497
• Molecular Formular: C18H29N7
• Molecular Mass: 343.46976
• Monoisotopic Mass: 343.24844396
• SMILES: c1(nnn(c1)C1CCNCC1)c1n(ccn1)CCCCN1CCCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1CCCCN1CCCC1
• InChI: InChI=1S/C18H29N7/c1-2-11-23(10-1)12-3-4-13-24-14-9-20-18(24)17-15-25(22-21-17)16-5-7-19-8-6-16/h9,14-16,19H,1-8,10-13H2
• InChIKey: JWJSJFZZVMIYGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1-[4-(pyrrolidin-1-yl)butyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC Traditional name: 4-(4-{1-[4-(pyrrolidin-1-yl)butyl]imidazol-2-yl}-1,2,3-triazol-1-yl)piperidine
• Synonyms: 4-{4-[1-(4-pyrrolidin-1-ylbutyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.5622687
• LogD (pH = 7.4): -4.000367
• Log P: 1.1815792
• Molar Refractivity: 121.126 cm^3
• Polarizability: 38.731903 Å^3
• Polar Surface Area: 63.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -1.1
• Polar Surface Area: 63.8 Å^2
• Rotatable Bonds: 7