2-{3-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 841209
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C17H25N5O3/c18-15(23)12-21-8-1-3-13(11-21)16(24)22-9-4-14(5-10-22)25-17-19-6-2-7-20-17/h2,6-7,13-14H,1,3-5,8-12H2,(H2,18,23)
• InChIKey: UYWUYDBZZRUTGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}piperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.174011
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8681636
• LogD (pH = 7.4): -1.2246399
• Log P: -0.86187536
• 摩尔折射率: 92.3329 cm^3
• 极化性: 35.700436 Å^3
• 极化表面积: 101.65 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: 6
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.78
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 5