3-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide

• ChemBase ID: 616370
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCC(CC1)CCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C25H29N3O2/c1-17-8-10-22-21(16-17)18(2)24(27-22)25(30)28-14-12-19(13-15-28)9-11-23(29)26-20-6-4-3-5-7-20/h3-8,10,16,19,27H,9,11-15H2,1-2H3,(H,26,29)
• InChIKey: SYEDVGHRGNXJJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide
• IUPAC Traditional name: 3-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide
• Synonyms: 3-{1-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}-N-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.618176
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4574265
• LogD (pH = 7.4): 4.4574265
• Log P: 4.457427
• Molar Refractivity: 121.8115 cm^3
• Polarizability: 46.714397 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.18
• LOG S: -7.16
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5