1-(2-methoxypyridine-4-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 654878
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C18H22N4O2/c1-14-4-3-6-19-16(14)13-21-8-10-22(11-9-21)18(23)15-5-7-20-17(12-15)24-2/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: VFXWTGYAPOELSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxypyridine-4-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-(2-methoxypyridine-4-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-(2-methoxyisonicotinoyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.023624
• LogD (pH = 7.4): 1.430445
• Log P: 1.4391656
• 摩尔折射率: 92.5744 cm^3
• 极化性: 35.25065 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -1.0
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4