N-[(1-ethylpyrrolidin-2-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 440366
• Molecular Formular: C27H37N3O2
• Molecular Mass: 435.60158
• Monoisotopic Mass: 435.28857744
• SMILES: C(=O)(NCC1N(CCC1)CC)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CCN1CCCC1CNC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C27H37N3O2/c1-2-30-17-6-9-24(30)21-28-27(31)23-10-12-25(13-11-23)32-26-15-19-29(20-16-26)18-14-22-7-4-3-5-8-22/h3-5,7-8,10-13,24,26H,2,6,9,14-21H2,1H3,(H,28,31)
• InChIKey: SBFHMYGIYNKXIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.042705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.325991
• LogD (pH = 7.4): 1.0553513
• Log P: 3.7708483
• Molar Refractivity: 131.2939 cm^3
• Polarizability: 50.74951 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.62
• LOG S: -4.63
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8