2-[1-(propan-2-yl)piperidin-4-yl]-1-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 692983
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(=O)CC2CCN(CC2)C(C)C)CCN(CC1)CCc1ccncc1
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)N1CCN(CC1)CCc1ccncc1)C
• InChI: InChI=1S/C21H34N4O/c1-18(2)24-11-6-20(7-12-24)17-21(26)25-15-13-23(14-16-25)10-5-19-3-8-22-9-4-19/h3-4,8-9,18,20H,5-7,10-17H2,1-2H3
• InChIKey: MTWJKAZYQQAEJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(propan-2-yl)piperidin-4-yl]-1-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-1-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 1-[(1-isopropylpiperidin-4-yl)acetyl]-4-(2-pyridin-4-ylethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.349203
• LogD (pH = 7.4): -0.5484888
• Log P: 1.5082556
• 摩尔折射率: 106.9889 cm^3
• 极化性: 41.62687 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 1.74
• LOG S: -2.0
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6