N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 327431
• Molecular Formular: C28H39N3O2
• Molecular Mass: 449.62816
• Monoisotopic Mass: 449.3042275
• SMILES: C(=O)(N(CC1(CN(CC1)C)C)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CN1CCC(C1)(C)CN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C28H39N3O2/c1-28(16-20-29(2)21-28)22-30(3)27(32)24-9-11-25(12-10-24)33-26-14-18-31(19-15-26)17-13-23-7-5-4-6-8-23/h4-12,26H,13-22H2,1-3H3
• InChIKey: AMZZYNCSLPMOQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[(1,3-dimethyl-3-pyrrolidinyl)methyl]-N-methyl-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.517493
• LogD (pH = 7.4): 0.78904355
• Log P: 3.730254
• Molar Refractivity: 136.1239 cm^3
• Polarizability: 52.59418 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.2
• LOG S: -3.66
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8