2-(1-benzyl-3-oxopiperazin-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase ID: 391310
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)CC1N(Cc2ccccc2)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1n[nH]c2c1CCCC2)C)Cc1ccccc1
• InChI: InChI=1S/C22H29N5O2/c1-26(15-19-17-9-5-6-10-18(17)24-25-19)21(28)13-20-22(29)23-11-12-27(20)14-16-7-3-2-4-8-16/h2-4,7-8,20H,5-6,9-15H2,1H3,(H,23,29)(H,24,25)
• InChIKey: XSKOVNZMJANHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• Synonyms: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.925132
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41682494
• LogD (pH = 7.4): 1.4702228
• Log P: 1.5316731
• Molar Refractivity: 112.8716 cm^3
• Polarizability: 42.997643 Å^3
• Polar Surface Area: 81.33 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: 2.22
• LOG S: -1.61
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6