N-({1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide

• ChemBase ID: 536492
• Molecular Formular: C23H34N4O3
• Molecular Mass: 414.54106
• Monoisotopic Mass: 414.26309097
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(CNC(=O)c2c(c(OC)ccc2)OC)CCC1
• Canonical SMILES: COc1cccc(c1OC)C(=O)NCC1CCCN(C1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C23H34N4O3/c1-6-27-17(3)20(16(2)25-27)15-26-12-8-9-18(14-26)13-24-23(28)19-10-7-11-21(29-4)22(19)30-5/h7,10-11,18H,6,8-9,12-15H2,1-5H3,(H,24,28)
• InChIKey: RMXBSCWMKVOEDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide
• IUPAC Traditional name: N-({1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide
• Synonyms: N-({1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-2,3-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821182
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.77537197
• LogD (pH = 7.4): 0.976031
• Log P: 2.101256
• Molar Refractivity: 131.1356 cm^3
• Polarizability: 45.416492 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: 2.22
• LOG S: -4.35
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5