dimethyl({4-methyl-5-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase ID: 656269
• Molecular Formular: C16H28N6O
• Molecular Mass: 320.43312
• Monoisotopic Mass: 320.23245955
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)N2CCCC2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C16H28N6O/c1-19(2)12-14-17-18-15(20(14)3)13-7-6-10-22(11-13)16(23)21-8-4-5-9-21/h13H,4-12H2,1-3H3
• InChIKey: ATRGKEDWEXEIQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({4-methyl-5-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC Traditional name: dimethyl({4-methyl-5-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• Synonyms: N,N-dimethyl-1-{4-methyl-5-[1-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3929931
• LogD (pH = 7.4): -0.40652707
• Log P: -0.35534015
• Molar Refractivity: 92.2907 cm^3
• Polarizability: 34.391006 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.58
• LOG S: -2.03
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 3