3-{1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 403944
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H30N4O2/c30-24(28-17-20-4-3-13-26-16-20)9-7-19-11-14-29(15-12-19)25(31)10-8-21-18-27-23-6-2-1-5-22(21)23/h1-6,13,16,18-19,27H,7-12,14-15,17H2,(H,28,30)
• InChIKey: ADZYHCFRSLWPAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-{1-[3-(1H-indol-3-yl)propanoyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.29033
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3520098
• LogD (pH = 7.4): 2.4235353
• Log P: 2.424549
• Molar Refractivity: 121.4013 cm^3
• Polarizability: 48.021202 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.35
• LOG S: -5.17
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 8