N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 558550
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1c2c(CC1)cccc2)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccoc1)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C22H28N4O3/c27-21(23-8-3-10-25-11-6-18-4-1-2-5-19(18)25)14-20-22(28)24-9-12-26(20)15-17-7-13-29-16-17/h1-2,4-5,7,13,16,20H,3,6,8-12,14-15H2,(H,23,27)(H,24,28)
• InChIKey: ZRGIBOHQOBOZTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[3-(2,3-dihydroindol-1-yl)propyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 0.50167984
• LogD (pH = 7.4): 1.1158929
• Log P: 1.1313787
• Molar Refractivity: 111.8894 cm^3
• Polarizability: 42.440216 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.629465
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 2
• Log P: 3.05
• LOG S: -0.82
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4