3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

• ChemBase ID: 583159
• Molecular Formular: C22H31ClN4O2
• Molecular Mass: 418.96014
• Monoisotopic Mass: 418.21355393
• SMILES: C(=O)(N(Cc1[nH]ncc1)C)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)Cc1ccn[nH]1
• InChI: InChI=1S/C22H31ClN4O2/c1-22(2,3)15-27-11-8-18(9-12-27)29-20-6-5-16(13-19(20)23)21(28)26(4)14-17-7-10-24-25-17/h5-7,10,13,18H,8-9,11-12,14-15H2,1-4H3,(H,24,25)
• InChIKey: DYUSWVOMPVKCOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide
• IUPAC Traditional name: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-methyl-N-(2H-pyrazol-3-ylmethyl)benzamide
• Synonyms: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04070742
• LogD (pH = 7.4): 1.5510527
• Log P: 3.31538
• Molar Refractivity: 117.9687 cm^3
• Polarizability: 45.02494 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -4.79
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7