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

• ChemBase ID: 564132
• Molecular Formular: C22H29ClN4O2
• Molecular Mass: 416.94426
• Monoisotopic Mass: 416.19790387
• SMILES: c1(C(=O)N(Cc2[nH]ncc2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N(Cc1ccn[nH]1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H29ClN4O2/c1-26(15-17-8-11-24-25-17)22(28)20-14-16(23)6-7-21(20)29-19-9-12-27(13-10-19)18-4-2-3-5-18/h6-8,11,14,18-19H,2-5,9-10,12-13,15H2,1H3,(H,24,25)
• InChIKey: FGLJELMGJJAHSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31859007
• LogD (pH = 7.4): 1.019766
• Log P: 3.047778
• Molar Refractivity: 116.2396 cm^3
• Polarizability: 44.27741 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -5.03
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6