2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 605184
• 分子式: C21H38N4O3
• 平均质量: 394.55142
• 单一同位素质量: 394.2943911
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCN(CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCN1CCC(CC1)CNC(=O)CC1N(CCNC1=O)CC1CCCCC1
• InChI: InChI=1S/C21H38N4O3/c26-13-12-24-9-6-17(7-10-24)15-23-20(27)14-19-21(28)22-8-11-25(19)16-18-4-2-1-3-5-18/h17-19,26H,1-16H2,(H,22,28)(H,23,27)
• InChIKey: RHGPPPUUBBAKDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-{[1-(2-hydroxyethyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.436888
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.2043343
• LogD (pH = 7.4): -1.8559393
• Log P: 0.1686352
• 摩尔折射率: 110.3772 cm^3
• 极化性: 43.319813 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.92
• LOG S: -0.58
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 8