2-methyl-7-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)-2,7-diazaspiro[4.4]nonane

• ChemBase ID: 644351
• Molecular Formular: C28H37N3O2
• Molecular Mass: 447.61228
• Monoisotopic Mass: 447.28857744
• SMILES: N1(C(=O)c2ccc(OC3CCN(CC3)CCc3ccccc3)cc2)CC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(C2)C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C28H37N3O2/c1-29-19-14-28(21-29)15-20-31(22-28)27(32)24-7-9-25(10-8-24)33-26-12-17-30(18-13-26)16-11-23-5-3-2-4-6-23/h2-10,26H,11-22H2,1H3
• InChIKey: VOGJTYCSQSNILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)-2,7-diazaspiro[4.4]nonane
• IUPAC Traditional name: 2-methyl-7-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)-2,7-diazaspiro[4.4]nonane
• Synonyms: 2-methyl-7-(4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzoyl)-2,7-diazaspiro[4.4]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.0467849
• LogD (pH = 7.4): 0.21652381
• Log P: 3.256721
• Molar Refractivity: 134.3923 cm^3
• Polarizability: 51.859436 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.41
• LOG S: -4.19
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6