2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide

• ChemBase ID: 323071
• Molecular Formular: C19H26N4O4S
• Molecular Mass: 406.49914
• Monoisotopic Mass: 406.16747633
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)N(Cc3n[nH]c(c3)C)C)cccc2)CC1)C
• Canonical SMILES: Cc1[nH]nc(c1)CN(C(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H26N4O4S/c1-14-12-15(21-20-14)13-22(2)19(24)17-6-4-5-7-18(17)27-16-8-10-23(11-9-16)28(3,25)26/h4-7,12,16H,8-11,13H2,1-3H3,(H,20,21)
• InChIKey: NTPCDIZRZLVEHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
• IUPAC Traditional name: 2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
• Synonyms: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4828615
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1718331
• LogD (pH = 7.4): 0.17199448
• Log P: 0.17199658
• Molar Refractivity: 107.6438 cm^3
• Polarizability: 41.373806 Å^3
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.64
• LOG S: -4.46
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 5