N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 445619
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(N(CC2)C)cc1)Cc1cnccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C22H27N5O2/c1-26-9-6-18-11-16(4-5-19(18)26)14-25-21(28)12-20-22(29)24-8-10-27(20)15-17-3-2-7-23-13-17/h2-5,7,11,13,20H,6,8-10,12,14-15H2,1H3,(H,24,29)(H,25,28)
• InChIKey: KKEWKXVHILKFCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.880944
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0039800974
• LogD (pH = 7.4): 0.6187933
• Log P: 0.63625324
• Molar Refractivity: 112.8773 cm^3
• Polarizability: 42.822445 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -0.86
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6