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

• ChemBase ID: 355401
• Molecular Formular: C20H30ClN3O2
• Molecular Mass: 379.9241
• Monoisotopic Mass: 379.2026549
• SMILES: C(=O)(c1cc(c(OC2CCN(CC3CC3)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC1CC1)C
• InChI: InChI=1S/C20H30ClN3O2/c1-23(2)12-9-22-20(25)16-5-6-19(18(21)13-16)26-17-7-10-24(11-8-17)14-15-3-4-15/h5-6,13,15,17H,3-4,7-12,14H2,1-2H3,(H,22,25)
• InChIKey: JHRLEFHMYOLEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.67398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.837932
• LogD (pH = 7.4): -0.5733461
• Log P: 2.3199635
• Molar Refractivity: 106.7133 cm^3
• Polarizability: 41.2606 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: 3.16
• LOG S: -4.67
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8