ethyl 4-[3-(3-methylpiperidin-1-yl)propanoyl]piperazine-1-carboxylate

• ChemBase编号: 767930
• 分子式: C16H29N3O3
• 平均质量: 311.41976
• 单一同位素质量: 311.2208918
• SMILES: N1(C(=O)OCC)CCN(C(=O)CCN2CC(CCC2)C)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCN1CCCC(C1)C
• InChI: InChI=1S/C16H29N3O3/c1-3-22-16(21)19-11-9-18(10-12-19)15(20)6-8-17-7-4-5-14(2)13-17/h14H,3-13H2,1-2H3
• InChIKey: OEODQGUORAYIHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(3-methylpiperidin-1-yl)propanoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(3-methylpiperidin-1-yl)propanoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[3-(3-methyl-1-piperidinyl)propanoyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5988128
• LogD (pH = 7.4): -1.3995852
• Log P: 0.811027
• 摩尔折射率: 85.6948 cm^3
• 极化性: 33.397778 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -1.87
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3