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

• ChemBase编号: 319249
• 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)NCCNc1ncccc1C)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCCNc1ncccc1C
• InChI: InChI=1S/C19H29N5O2/c1-14-5-4-8-21-18(14)22-10-9-20-17(25)13-16-19(26)23-11-12-24(16)15-6-2-3-7-15/h4-5,8,15-16H,2-3,6-7,9-13H2,1H3,(H,20,25)(H,21,22)(H,23,26)
• InChIKey: JBJVPMUUTWAJBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.069071
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5124998
• LogD (pH = 7.4): 0.225261
• Log P: 0.77645445
• 摩尔折射率: 101.9646 cm^3
• 极化性: 38.771847 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