3-(azocan-1-yl)-1-[4-(6-methylpyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 503284
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(c2nc(ccc2)C)CCN(C(=O)CCN2CCCCCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(n1)C)CCN1CCCCCCC1
• InChI: InChI=1S/C20H32N4O/c1-18-8-7-9-19(21-18)23-14-16-24(17-15-23)20(25)10-13-22-11-5-3-2-4-6-12-22/h7-9H,2-6,10-17H2,1H3
• InChIKey: PPFHIJGNLGPRAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-1-[4-(6-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(azocan-1-yl)-1-[4-(6-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-3-oxopropyl}azocane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4402695
• LogD (pH = 7.4): -0.23715533
• Log P: 2.5314736
• 摩尔折射率: 103.0284 cm^3
• 极化性: 39.394733 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.12
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4