2-methoxy-1-{3-[4-(pyridin-3-yl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 661752
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)(C1CN(C(=O)COC)CCC1)N1CCN(CC1)c1cnccc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C18H26N4O3/c1-25-14-17(23)22-7-3-4-15(13-22)18(24)21-10-8-20(9-11-21)16-5-2-6-19-12-16/h2,5-6,12,15H,3-4,7-11,13-14H2,1H3
• InChIKey: GAJWRCFFQAAUPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{3-[4-(pyridin-3-yl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{3-[4-(pyridin-3-yl)piperazine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 1-{[1-(methoxyacetyl)-3-piperidinyl]carbonyl}-4-(3-pyridinyl)piperazine

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.65483886
• LogD (pH = 7.4): -0.37277994
• Log P: -0.36706275
• 摩尔折射率: 94.9479 cm^3
• 极化性: 36.194275 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: -0.24
• LOG S: -2.83
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4