N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide

• ChemBase ID: 505798
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(C(=O)NCC2CN(Cc3cn(nc3)CC)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)Cc1cnn(c1)CC
• InChI: InChI=1S/C21H30N4O3/c1-4-25-15-17(12-23-25)14-24-10-6-7-16(13-24)11-22-21(26)18-8-5-9-19(27-2)20(18)28-3/h5,8-9,12,15-16H,4,6-7,10-11,13-14H2,1-3H3,(H,22,26)
• InChIKey: TVUOHUFFLPFWEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide
• IUPAC Traditional name: N-({1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide
• Synonyms: N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-2,3-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.82118
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.75284195
• LogD (pH = 7.4): 1.0167414
• Log P: 1.7703243
• Molar Refractivity: 121.3944 cm^3
• Polarizability: 41.895138 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.78
• LOG S: -3.8
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5