4-(cyclohexylmethyl)-3-{2-[4-(2-methoxyethoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 679121
• 分子式: C21H37N3O4
• 平均质量: 395.53618
• 单一同位素质量: 395.27840668
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)C(=O)CC1N(CCNC1=O)CC1CCCCC1
• InChI: InChI=1S/C21H37N3O4/c1-27-13-14-28-18-7-10-23(11-8-18)20(25)15-19-21(26)22-9-12-24(19)16-17-5-3-2-4-6-17/h17-19H,2-16H2,1H3,(H,22,26)
• InChIKey: SENOAQCRRXIKES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohexylmethyl)-3-{2-[4-(2-methoxyethoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-(cyclohexylmethyl)-3-{2-[4-(2-methoxyethoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(cyclohexylmethyl)-3-{2-[4-(2-methoxyethoxy)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.282634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6653287
• LogD (pH = 7.4): 0.037939712
• Log P: 0.50921696
• 摩尔折射率: 108.2315 cm^3
• 极化性: 42.5725 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.64
• LOG S: -1.33
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7