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

• ChemBase ID: 624611
• Molecular Formular: C20H29ClN2O3
• Molecular Mass: 380.90886
• Monoisotopic Mass: 380.18667048
• SMILES: C(=O)(c1cc(c(OC2CCN(CC3CCC3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C20H29ClN2O3/c1-25-12-9-22-20(24)16-5-6-19(18(21)13-16)26-17-7-10-23(11-8-17)14-15-3-2-4-15/h5-6,13,15,17H,2-4,7-12,14H2,1H3,(H,22,24)
• InChIKey: VJZIGAMRNHVEGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.74505204
• Log P: 2.6989121
• Molar Refractivity: 104.3387 cm^3
• Polarizability: 40.43902 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.659845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6452604

供应商提供(Chembridge)

• Log P: 3.67
• LOG S: -5.11
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1