ethyl 4-{[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino}piperidine-1-carboxylate

• ChemBase编号: 347744
• 分子式: C17H31N3O3
• 平均质量: 325.44634
• 单一同位素质量: 325.23654187
• SMILES: N1(C(=O)CCNC2CCN(C(=O)OCC)CC2)CC(CCC1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCC(=O)N1CCCC(C1)C
• InChI: InChI=1S/C17H31N3O3/c1-3-23-17(22)19-11-7-15(8-12-19)18-9-6-16(21)20-10-4-5-14(2)13-20/h14-15,18H,3-13H2,1-2H3
• InChIKey: BILWRSLXYZQAGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.594441
• LogD (pH = 7.4): -1.6991731
• Log P: 0.6076656
• 摩尔折射率: 89.8011 cm^3
• 极化性: 35.23421 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.96
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6