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

• ChemBase编号: 556259
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)COC(C)C)CC1
• Canonical SMILES: CC(OCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C22H34N4O3/c1-17(2)29-16-21(27)25-12-8-20(9-13-25)26-11-5-6-18(15-26)22(28)24-14-19-7-3-4-10-23-19/h3-4,7,10,17-18,20H,5-6,8-9,11-16H2,1-2H3,(H,24,28)
• InChIKey: QONMANOPVNMKIM-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-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2-isopropoxyacetyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(isopropoxyacetyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.184982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1155636
• LogD (pH = 7.4): -1.8008466
• Log P: 0.27715552
• 摩尔折射率: 112.2115 cm^3
• 极化性: 43.918655 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