N-[(1-methylpiperidin-4-yl)methyl]-4-(2-oxopiperidin-1-yl)-N-(2-phenylethyl)butanamide

• ChemBase ID: 330245
• Molecular Formular: C24H37N3O2
• Molecular Mass: 399.56948
• Monoisotopic Mass: 399.28857744
• SMILES: N1(C(=O)CCCC1)CCCC(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)CCCN1CCCCC1=O)CCc1ccccc1
• InChI: InChI=1S/C24H37N3O2/c1-25-17-12-22(13-18-25)20-27(19-14-21-8-3-2-4-9-21)24(29)11-7-16-26-15-6-5-10-23(26)28/h2-4,8-9,22H,5-7,10-20H2,1H3
• InChIKey: HXJFARVOOJEJCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methylpiperidin-4-yl)methyl]-4-(2-oxopiperidin-1-yl)-N-(2-phenylethyl)butanamide
• IUPAC Traditional name: N-[(1-methylpiperidin-4-yl)methyl]-4-(2-oxopiperidin-1-yl)-N-(2-phenylethyl)butanamide
• Synonyms: N-[(1-methyl-4-piperidinyl)methyl]-4-(2-oxo-1-piperidinyl)-N-(2-phenylethyl)butanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 45.965897 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.943582
• LogD (pH = 7.4): 0.67096597
• Log P: 2.2332435
• Molar Refractivity: 118.5469 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 9
• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -2.45