4-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}morpholine

• ChemBase ID: 337326
• Molecular Formular: C21H29ClN2O3
• Molecular Mass: 392.91956
• Monoisotopic Mass: 392.18667048
• SMILES: c1(C(=O)N2CCOCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCOCC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H29ClN2O3/c22-16-5-6-20(19(15-16)21(25)24-11-13-26-14-12-24)27-18-7-9-23(10-8-18)17-3-1-2-4-17/h5-6,15,17-18H,1-4,7-14H2
• InChIKey: QYQSNTDFTVUBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}morpholine
• IUPAC Traditional name: 4-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}morpholine
• Synonyms: 4-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.48558804
• LogD (pH = 7.4): 0.852665
• Log P: 2.8806193
• Molar Refractivity: 107.1366 cm^3
• Polarizability: 41.530148 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -4.57
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4