5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(prop-2-en-1-yl)benzamide

• ChemBase ID: 546467
• Molecular Formular: C20H27ClN2O2
• Molecular Mass: 362.89358
• Monoisotopic Mass: 362.17610579
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H27ClN2O2/c1-2-11-22-20(24)18-14-15(21)7-8-19(18)25-17-9-12-23(13-10-17)16-5-3-4-6-16/h2,7-8,14,16-17H,1,3-6,9-13H2,(H,22,24)
• InChIKey: INAQDABUUXSONN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(prop-2-en-1-yl)benzamide
• Synonyms: N-allyl-5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.708545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24022777
• LogD (pH = 7.4): 1.5778133
• Log P: 3.6066935
• Molar Refractivity: 102.3281 cm^3
• Polarizability: 39.465477 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.89
• LOG S: -5.13
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6