3-chloro-4-{[1-(cyclopropylmethyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide

• ChemBase ID: 326974
• Molecular Formular: C19H27ClN2O3
• Molecular Mass: 366.88228
• Monoisotopic Mass: 366.17102041
• SMILES: C(=O)(c1cc(c(OC2CCN(CC3CC3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC1CC1
• InChI: InChI=1S/C19H27ClN2O3/c1-24-11-8-21-19(23)15-4-5-18(17(20)12-15)25-16-6-9-22(10-7-16)13-14-2-3-14/h4-5,12,14,16H,2-3,6-11,13H2,1H3,(H,21,23)
• InChIKey: SJHYBEFKXPVLQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{[1-(cyclopropylmethyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: 3-chloro-4-{[1-(cyclopropylmethyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• Synonyms: 3-chloro-4-{[1-(cyclopropylmethyl)-4-piperidinyl]oxy}-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0158943
• LogD (pH = 7.4): 0.50012326
• Log P: 2.2543435
• Molar Refractivity: 99.7377 cm^3
• Polarizability: 38.602333 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.21
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7