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

• ChemBase ID: 694799
• Molecular Formular: C22H27ClN4O2
• Molecular Mass: 414.92838
• Monoisotopic Mass: 414.1822538
• SMILES: c1(C(=O)NCc2ncncc2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1ccncn1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H27ClN4O2/c23-16-5-6-21(20(13-16)22(28)25-14-17-7-10-24-15-26-17)29-19-8-11-27(12-9-19)18-3-1-2-4-18/h5-7,10,13,15,18-19H,1-4,8-9,11-12,14H2,(H,25,28)
• InChIKey: GWRAMZVAKROFSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -5.14

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.509133
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6085924
• LogD (pH = 7.4): 0.72906226
• Log P: 2.7578783
• Molar Refractivity: 113.9201 cm^3
• Polarizability: 43.838932 Å^3
• Polar Surface Area: 67.35 Å^2