N-[2-(dimethylamino)ethyl]-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methylpiperidin-3-amine

• ChemBase ID: 553552
• Molecular Formular: C17H33N5
• Molecular Mass: 307.47742
• Monoisotopic Mass: 307.27359608
• SMILES: c1(c(nn(c1)CC)C)CN1CC(N(CCN(C)C)C)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC(C1)N(CCN(C)C)C)C
• InChI: InChI=1S/C17H33N5/c1-6-22-13-16(15(2)18-22)12-21-9-7-8-17(14-21)20(5)11-10-19(3)4/h13,17H,6-12,14H2,1-5H3
• InChIKey: ZFOAYXIPFVXGOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methylpiperidin-3-amine
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpiperidin-3-amine
• Synonyms: N-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-N,N',N'-trimethyl-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.5014634
• LogD (pH = 7.4): -1.5913122
• Log P: 1.3335344
• Molar Refractivity: 106.0936 cm^3
• Polarizability: 36.618896 Å^3
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.28
• LOG S: 0.12
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 5