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

• ChemBase编号: 708848
• 分子式: C21H29N7O
• 平均质量: 395.50126
• 单一同位素质量: 395.24335858
• SMILES: c1(N2CCN(CC(=O)NCC3CN(c4ncccc4)CCC3)CC2)ncccn1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCC1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C21H29N7O/c29-20(17-26-11-13-27(14-12-26)21-23-8-4-9-24-21)25-15-18-5-3-10-28(16-18)19-6-1-2-7-22-19/h1-2,4,6-9,18H,3,5,10-17H2,(H,25,29)
• InChIKey: OIQPNMHBTVEEMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.135149
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.007890261
• LogD (pH = 7.4): 1.3200743
• Log P: 1.3752706
• 摩尔折射率: 114.7759 cm^3
• 极化性: 42.895252 Å^3
• 极化表面积: 77.49 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: 1
• Log P: 2.14
• LOG S: -3.91
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 6