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

• ChemBase ID: 556332
• Molecular Formular: C21H32ClN3O2
• Molecular Mass: 393.95068
• Monoisotopic Mass: 393.21830496
• SMILES: C(=O)(c1cc(c(OC2CCN(CC3CCC3)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC1CCC1)C
• InChI: InChI=1S/C21H32ClN3O2/c1-24(2)13-10-23-21(26)17-6-7-20(19(22)14-17)27-18-8-11-25(12-9-18)15-16-4-3-5-16/h6-7,14,16,18H,3-5,8-13,15H2,1-2H3,(H,23,26)
• InChIKey: QGOYMPVFHQWJPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.467302
• LogD (pH = 7.4): -0.32841918
• Log P: 2.764532
• Molar Refractivity: 111.3143 cm^3
• Polarizability: 43.100353 Å^3
• Polar Surface Area: 44.81 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: 3.73
• LOG S: -5.26
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8