dimethyl[2-({1-[1-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}oxy)ethyl]amine

• ChemBase ID: 420780
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: c1(n(ncc1)C(C)C)C(=O)N1CCC(CC1)OCCN(C)C
• Canonical SMILES: CN(CCOC1CCN(CC1)C(=O)c1ccnn1C(C)C)C
• InChI: InChI=1S/C16H28N4O2/c1-13(2)20-15(5-8-17-20)16(21)19-9-6-14(7-10-19)22-12-11-18(3)4/h5,8,13-14H,6-7,9-12H2,1-4H3
• InChIKey: MMEOTTQXZIVYRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[2-({1-[1-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}oxy)ethyl]amine
• IUPAC Traditional name: (2-{[1-(2-isopropylpyrazole-3-carbonyl)piperidin-4-yl]oxy}ethyl)dimethylamine
• Synonyms: 2-({1-[(1-isopropyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-yl}oxy)-N,N-dimethylethanamine

CALCULATED PROPERTIES

JChem

• Log P: 0.37231302
• Molar Refractivity: 99.3727 cm^3
• Polarizability: 33.49391 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7567272
• LogD (pH = 7.4): -1.1066806

供应商提供(Chembridge)

• Log P: -1.43
• LOG S: -1.54
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0