2-(1-propylpiperidin-4-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 361654
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)CCC(Oc2ncccn2)CC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C19H30N4O2/c1-2-10-22-11-4-16(5-12-22)15-18(24)23-13-6-17(7-14-23)25-19-20-8-3-9-21-19/h3,8-9,16-17H,2,4-7,10-15H2,1H3
• InChIKey: BCQNNTJUHDYLOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-propylpiperidin-4-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-propylpiperidin-4-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethanone
• 别名: 2-({1-[(1-propylpiperidin-4-yl)acetyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9614317
• LogD (pH = 7.4): -0.56332755
• Log P: 1.3791083
• 摩尔折射率: 98.4278 cm^3
• 极化性: 38.12755 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.61
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6