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

• ChemBase ID: 622584
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(c(n(nc1)C)C)CN1CC(CNC(=O)c2c(c(OC)ccc2)OC)CCC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C21H30N4O3/c1-15-17(12-23-24(15)2)14-25-10-6-7-16(13-25)11-22-21(26)18-8-5-9-19(27-3)20(18)28-4/h5,8-9,12,16H,6-7,10-11,13-14H2,1-4H3,(H,22,26)
• InChIKey: SJIBGQVGGSNEKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821181
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.161512
• LogD (pH = 7.4): 0.6055161
• Log P: 1.6130778
• Molar Refractivity: 121.7955 cm^3
• Polarizability: 41.81747 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.47
• LOG S: -3.91
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5