1-{2-methyl-1-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-2-yl}piperidine

• ChemBase ID: 829156
• Molecular Formular: C16H29N5
• Molecular Mass: 291.43496
• Monoisotopic Mass: 291.24229595
• SMILES: c1(nc(n[nH]1)C)C1N(CC(N2CCCCC2)(C)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1CC(N1CCCCC1)(C)C
• InChI: InChI=1S/C16H29N5/c1-13-17-15(19-18-13)14-8-7-9-20(14)12-16(2,3)21-10-5-4-6-11-21/h14H,4-12H2,1-3H3,(H,17,18,19)
• InChIKey: SQUHOTTZFXOQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methyl-1-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-2-yl}piperidine
• IUPAC Traditional name: 1-{2-methyl-1-[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-2-yl}piperidine
• Synonyms: 1-{1,1-dimethyl-2-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.183914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3985695
• LogD (pH = 7.4): -0.07610572
• Log P: 0.6886202
• Molar Refractivity: 87.918 cm^3
• Polarizability: 33.550602 Å^3
• Polar Surface Area: 48.05 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: 1.92
• LOG S: -1.96
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4