2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-(1-phenylpiperidin-4-yl)acetamide

• ChemBase编号: 348796
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCN(CC1)c1ccccc1)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H32N4O2/c27-21(16-20-22(28)23-12-15-26(20)19-8-4-5-9-19)24-17-10-13-25(14-11-17)18-6-2-1-3-7-18/h1-3,6-7,17,19-20H,4-5,8-16H2,(H,23,28)(H,24,27)
• InChIKey: IURFSFWEDHPBBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-(1-phenylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-(1-phenylpiperidin-4-yl)acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-(1-phenyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.303068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6092573
• LogD (pH = 7.4): 1.208256
• Log P: 1.5296752
• 摩尔折射率: 110.4336 cm^3
• 极化性: 42.69151 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -2.83
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5