N-[4-({methyl[1-(2-phenylethyl)piperidin-3-yl]amino}methyl)phenyl]acetamide

• ChemBase ID: 732576
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: N1(CC(N(Cc2ccc(NC(=O)C)cc2)C)CCC1)CCc1ccccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C23H31N3O/c1-19(27)24-22-12-10-21(11-13-22)17-25(2)23-9-6-15-26(18-23)16-14-20-7-4-3-5-8-20/h3-5,7-8,10-13,23H,6,9,14-18H2,1-2H3,(H,24,27)
• InChIKey: SUFCVSDVVQSZKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({methyl[1-(2-phenylethyl)piperidin-3-yl]amino}methyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-({methyl[1-(2-phenylethyl)piperidin-3-yl]amino}methyl)phenyl]acetamide
• Synonyms: N-[4-({methyl[1-(2-phenylethyl)-3-piperidinyl]amino}methyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20048995
• LogD (pH = 7.4): 1.3901852
• Log P: 3.6496964
• Molar Refractivity: 114.0616 cm^3
• Polarizability: 43.663345 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.98
• LOG S: -3.47
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7