3-(1-cyclooctylpiperidin-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase编号: 783442
• 分子式: C22H41N3O
• 平均质量: 363.58044
• 单一同位素质量: 363.32496295
• SMILES: N1(C(=O)CCC2CCN(CC2)C2CCCCCCC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C1CCCCCCC1
• InChI: InChI=1S/C22H41N3O/c1-2-23-16-18-25(19-17-23)22(26)11-10-20-12-14-24(15-13-20)21-8-6-4-3-5-7-9-21/h20-21H,2-19H2,1H3
• InChIKey: VFFFUSUTFLTNIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclooctylpiperidin-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-cyclooctylpiperidin-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
• 别名: 1-[3-(1-cyclooctyl-4-piperidinyl)propanoyl]-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8929243
• LogD (pH = 7.4): 0.012080232
• Log P: 3.4291952
• 摩尔折射率: 110.1766 cm^3
• 极化性: 43.337734 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 4.37
• LOG S: -2.08
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4