2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[3-(1H-indazol-1-yl)propyl]acetamide

• ChemBase ID: 666693
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1ncc2c1cccc2)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C21H29N5O2/c27-20(14-19-21(28)23-11-13-25(19)17-7-2-3-8-17)22-10-5-12-26-18-9-4-1-6-16(18)15-24-26/h1,4,6,9,15,17,19H,2-3,5,7-8,10-14H2,(H,22,27)(H,23,28)
• InChIKey: WZXKMSZHKBSYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[3-(1H-indazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[3-(indazol-1-yl)propyl]acetamide
• Synonyms: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-[3-(1H-indazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.240745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1159544
• LogD (pH = 7.4): 0.53947085
• Log P: 0.9201675
• Molar Refractivity: 118.6695 cm^3
• Polarizability: 42.905354 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.69
• LOG S: -2.74
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7