2,2-dimethyl-1-{4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 857146
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: C(=O)(N1CCN(C(=O)CCC2N(C)CCCC2)CC1)C(C)(C)C
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C18H33N3O2/c1-18(2,3)17(23)21-13-11-20(12-14-21)16(22)9-8-15-7-5-6-10-19(15)4/h15H,5-14H2,1-4H3
• InChIKey: CCEDMSCBTGTYJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-{4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 2,2-dimethyl-1-{4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazin-1-yl}propan-1-one
• 别名: 1-(2,2-dimethylpropanoyl)-4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7376686
• LogD (pH = 7.4): -0.373184
• Log P: 1.6179198
• 摩尔折射率: 92.9786 cm^3
• 极化性: 36.36792 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.34
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4