2-(azocan-1-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 423503
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)CN2CCCCCCC2)CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CN1CCCCCCC1
• InChI: InChI=1S/C20H32N4O/c1-17-14-19(15-18(2)21-17)23-10-12-24(13-11-23)20(25)16-22-8-6-4-3-5-7-9-22/h14-15H,3-13,16H2,1-2H3
• InChIKey: AYYATPXJNFUDMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azocan-1-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(azocan-1-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethanone
• 别名: 1-{2-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-2-oxoethyl}azocane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0342865
• LogD (pH = 7.4): -1.0038736
• Log P: 1.8313735
• 摩尔折射率: 102.607 cm^3
• 极化性: 39.313286 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.48
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3