2-(piperidin-1-yl)-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 751753
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)CN2CCCCC2)cccn1
• Canonical SMILES: O=C(CN1CCCCC1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H30N6O/c29-21(18-26-11-4-1-5-12-26)25-17-19-7-6-10-24-22(19)28-15-13-27(14-16-28)20-8-2-3-9-23-20/h2-3,6-10H,1,4-5,11-18H2,(H,25,29)
• InChIKey: KQBFSWHGPWRKIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-yl)-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(piperidin-1-yl)-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• 别名: 2-(1-piperidinyl)-N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.079816
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1873186
• LogD (pH = 7.4): 1.7851484
• Log P: 2.2595794
• 摩尔折射率: 116.8366 cm^3
• 极化性: 43.776894 Å^3
• 极化表面积: 64.6 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: 2.14
• LOG S: -4.17
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6