3-(3,3-diphenylpiperidin-1-yl)-N-methylpropanamide

• ChemBase ID: 710318
• Molecular Formular: C21H26N2O
• Molecular Mass: 322.44394
• Monoisotopic Mass: 322.20451346
• SMILES: C1(CN(CCC(=O)NC)CCC1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)CCN1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H26N2O/c1-22-20(24)13-16-23-15-8-14-21(17-23,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12H,8,13-17H2,1H3,(H,22,24)
• InChIKey: BBJAUBVITASYOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,3-diphenylpiperidin-1-yl)-N-methylpropanamide
• IUPAC Traditional name: 3-(3,3-diphenylpiperidin-1-yl)-N-methylpropanamide
• Synonyms: 3-(3,3-diphenylpiperidin-1-yl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.145002
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23240767
• LogD (pH = 7.4): 0.9446614
• Log P: 3.1828468
• Molar Refractivity: 109.1871 cm^3
• Polarizability: 38.461353 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.24
• LOG S: -4.24
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5