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

• ChemBase ID: 490514
• Molecular Formular: C26H34N2O4
• Molecular Mass: 438.55916
• Monoisotopic Mass: 438.25185758
• SMILES: C(=O)(N(CC1OCCOC1)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)CC1COCCO1
• InChI: InChI=1S/C26H34N2O4/c1-27(19-25-20-30-17-18-31-25)26(29)22-7-9-23(10-8-22)32-24-12-15-28(16-13-24)14-11-21-5-3-2-4-6-21/h2-10,24-25H,11-20H2,1H3
• InChIKey: ONDBJYUESYFSGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.16587842
• LogD (pH = 7.4): 1.4940144
• Log P: 2.9477985
• Molar Refractivity: 125.9999 cm^3
• Polarizability: 48.745785 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.77
• LOG S: -3.54
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 8