1-{1-[2-(propan-2-yloxy)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 589408
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)COC(C)C)CC1
• Canonical SMILES: CC(OCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C22H34N4O3/c1-17(2)29-16-21(27)25-11-7-20(8-12-25)26-10-4-6-19(15-26)22(28)24-14-18-5-3-9-23-13-18/h3,5,9,13,17,19-20H,4,6-8,10-12,14-16H2,1-2H3,(H,24,28)
• InChIKey: UIGGAGKSXDBDPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(propan-2-yloxy)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2-isopropoxyacetyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(isopropoxyacetyl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.303393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.254563
• LogD (pH = 7.4): -1.904993
• Log P: 0.19568361
• 摩尔折射率: 112.7337 cm^3
• 极化性: 43.91782 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.35
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7