2-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}morpholine

• ChemBase编号: 597539
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)C1OCCNC1
• Canonical SMILES: O=C(C1OCCNC1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C16H24N4O2/c1-13-3-2-4-18-14(13)12-19-6-8-20(9-7-19)16(21)15-11-17-5-10-22-15/h2-4,15,17H,5-12H2,1H3
• InChIKey: LWSYJYYOXKRKLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}morpholine
• IUPAC传统名: 2-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}morpholine
• 别名: 2-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)morpholine

理论计算性质

JChem

• Acid pKa: 17.970636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7779896
• LogD (pH = 7.4): -0.63911945
• Log P: -0.13221626
• 摩尔折射率: 84.2382 cm^3
• 极化性: 33.107483 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: -0.96
• LOG S: -0.61
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3