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

• ChemBase ID: 773338
• Molecular Formular: C25H34ClN3O2
• Molecular Mass: 444.00936
• Monoisotopic Mass: 443.23395502
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)CCCc2ccccc2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CCCc1ccccc1)C
• InChI: InChI=1S/C25H34ClN3O2/c1-28(2)18-14-27-25(30)21-10-11-24(23(26)19-21)31-22-12-16-29(17-13-22)15-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19,22H,6,9,12-18H2,1-2H3,(H,27,30)
• InChIKey: VHCSHSUFRRCCSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.67398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0703385
• LogD (pH = 7.4): 1.2903335
• Log P: 3.9970891
• Molar Refractivity: 128.7399 cm^3
• Polarizability: 49.66287 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.46
• LOG S: -5.12
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9