1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 359886
• Molecular Formular: C16H29N5
• Molecular Mass: 291.43496
• Monoisotopic Mass: 291.24229595
• SMILES: c1(nnc[nH]1)C1CCN(CC(CN2CCCC2)(C)C)CC1
• Canonical SMILES: CC(CN1CCCC1)(CN1CCC(CC1)c1[nH]cnn1)C
• InChI: InChI=1S/C16H29N5/c1-16(2,11-20-7-3-4-8-20)12-21-9-5-14(6-10-21)15-17-13-18-19-15/h13-14H,3-12H2,1-2H3,(H,17,18,19)
• InChIKey: WTCFZERKLCXYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(4H-1,2,4-triazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.85898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.6429467
• LogD (pH = 7.4): -2.1136868
• Log P: 0.5418684
• Molar Refractivity: 88.5808 cm^3
• Polarizability: 33.563156 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -1.71
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5