2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[3-(piperidin-1-yl)propyl]acetamide

• ChemBase编号: 343019
• 分子式: C22H40N4O2
• 平均质量: 392.5786
• 单一同位素质量: 392.31512654
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N(CCCN1CCCCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCCN1CCCCC1)C)CC1CCCCC1
• InChI: InChI=1S/C22H40N4O2/c1-24(12-8-15-25-13-6-3-7-14-25)21(27)17-20-22(28)23-11-16-26(20)18-19-9-4-2-5-10-19/h19-20H,2-18H2,1H3,(H,23,28)
• InChIKey: KUPDWFKTUBJFRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.34195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.002506
• LogD (pH = 7.4): -0.78182054
• Log P: 1.5239768
• 摩尔折射率: 113.739 cm^3
• 极化性: 44.53195 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -0.97
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 8