N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(1H-pyrazol-3-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 761619
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: C(=O)(c1cc(OC2CCN(Cc3n[nH]cc3)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)Cc1n[nH]cc1)C)C
• InChI: InChI=1S/C21H31N5O2/c1-24(2)13-14-25(3)21(27)17-5-4-6-20(15-17)28-19-8-11-26(12-9-19)16-18-7-10-22-23-18/h4-7,10,15,19H,8-9,11-14,16H2,1-3H3,(H,22,23)
• InChIKey: LUIKRUAQWRYHNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.190969
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0610466
• LogD (pH = 7.4): 0.03400225
• Log P: 1.2691467
• Molar Refractivity: 112.641 cm^3
• Polarizability: 42.81683 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -1.96
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 7