2-methoxy-1-{4-[4-(pyridin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 710765
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C18H26N4O3/c1-25-14-17(23)21-8-4-15(5-9-21)18(24)22-12-10-20(11-13-22)16-2-6-19-7-3-16/h2-3,6-7,15H,4-5,8-14H2,1H3
• InChIKey: RIQXPVTYJOCLBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[4-(pyridin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[4-(pyridin-4-yl)piperazine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 1-{[1-(methoxyacetyl)piperidin-4-yl]carbonyl}-4-pyridin-4-ylpiperazine

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5059013
• LogD (pH = 7.4): -1.3575925
• Log P: -0.5229702
• 摩尔折射率: 95.1019 cm^3
• 极化性: 36.189953 Å^3
• 极化表面积: 65.98 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: 4
• 质子供体: 0
• Log P: -0.22
• LOG S: -2.85
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4