1-(4-{[3-(1H-indol-1-yl)propyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase ID: 535734
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: N1(C(=O)C)CCC(CC1)NCCCn1ccc2c1cccc2
• Canonical SMILES: CC(=O)N1CCC(CC1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C18H25N3O/c1-15(22)20-13-8-17(9-14-20)19-10-4-11-21-12-7-16-5-2-3-6-18(16)21/h2-3,5-7,12,17,19H,4,8-11,13-14H2,1H3
• InChIKey: HGHTXQLJSVLXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(1H-indol-1-yl)propyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[3-(indol-1-yl)propyl]amino}piperidin-1-yl)ethanone
• Synonyms: 1-acetyl-N-[3-(1H-indol-1-yl)propyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9889967
• LogD (pH = 7.4): -1.6006728
• Log P: 1.2449406
• Molar Refractivity: 89.3533 cm^3
• Polarizability: 35.910477 Å^3
• Polar Surface Area: 37.27 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: 1.06
• LOG S: -2.29
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 5