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

• ChemBase ID: 431614
• Molecular Formular: C23H29ClN4O2
• Molecular Mass: 428.95496
• Monoisotopic Mass: 428.19790387
• SMILES: c1(C(=O)NC(c2ncncc2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NC(c1ccncn1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H29ClN4O2/c1-16(21-8-11-25-15-26-21)27-23(29)20-14-17(24)6-7-22(20)30-19-9-12-28(13-10-19)18-4-2-3-5-18/h6-8,11,14-16,18-19H,2-5,9-10,12-13H2,1H3,(H,27,29)
• InChIKey: OSCJRWWGWLYBHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.623611
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.039799135
• LogD (pH = 7.4): 1.2979277
• Log P: 3.3266425
• Molar Refractivity: 118.414 cm^3
• Polarizability: 45.676643 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -5.44
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6