2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide

• ChemBase编号: 733877
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCNc1nccc(c1)C)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCCNc1nccc(c1)C
• InChI: InChI=1S/C19H29N5O2/c1-14-6-7-20-17(12-14)21-8-9-22-18(25)13-16-19(26)23-10-11-24(16)15-4-2-3-5-15/h6-7,12,15-16H,2-5,8-11,13H2,1H3,(H,20,21)(H,22,25)(H,23,26)
• InChIKey: JWNKRWDSNOKZQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-{2-[(4-methyl-2-pyridinyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.069983
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6165147
• LogD (pH = 7.4): 0.101717964
• Log P: 0.77645445
• 摩尔折射率: 101.9646 cm^3
• 极化性: 38.770264 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.49
• LOG S: -2.24
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 7