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

• ChemBase ID: 547617
• Molecular Formular: C27H37N3O2
• Molecular Mass: 435.60158
• Monoisotopic Mass: 435.28857744
• SMILES: C(=O)(NCC1CN(CCC1)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C27H37N3O2/c1-29-16-5-8-23(21-29)20-28-27(31)24-9-11-25(12-10-24)32-26-14-18-30(19-15-26)17-13-22-6-3-2-4-7-22/h2-4,6-7,9-12,23,26H,5,8,13-21H2,1H3,(H,28,31)
• InChIKey: VMUDLOLXOOXCAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.818095
• LogD (pH = 7.4): 0.4673203
• Log P: 3.458795
• Molar Refractivity: 131.4853 cm^3
• Polarizability: 50.74952 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: 3.72
• LOG S: -4.82
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8