5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase ID: 352966
• Molecular Formular: C23H31ClN4O2
• Molecular Mass: 430.97084
• Monoisotopic Mass: 430.21355393
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1c(C)n[nH]c1C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H31ClN4O2/c1-15-21(16(2)27-26-15)14-25-23(29)20-13-17(24)7-8-22(20)30-19-9-11-28(12-10-19)18-5-3-4-6-18/h7-8,13,18-19H,3-6,9-12,14H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: DNIPPYZSWFXIQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzamide
• Synonyms: 5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.56852
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13425456
• LogD (pH = 7.4): 1.2061378
• Log P: 3.235032
• Molar Refractivity: 121.2066 cm^3
• Polarizability: 45.958397 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.62
• LOG S: -6.17
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6