1-{1-[1-(2-ethylpyridine-4-carbonyl)piperidin-4-yl]ethyl}-4-methylpiperazine

• ChemBase编号: 331326
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C(=O)(N1CCC(C(N2CCN(CC2)C)C)CC1)c1cc(ncc1)CC
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C20H32N4O/c1-4-19-15-18(5-8-21-19)20(25)24-9-6-17(7-10-24)16(2)23-13-11-22(3)12-14-23/h5,8,15-17H,4,6-7,9-14H2,1-3H3
• InChIKey: GGTXVUDHZGIFOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2-ethylpyridine-4-carbonyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• IUPAC传统名: 1-{1-[1-(2-ethylpyridine-4-carbonyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• 别名: 1-{1-[1-(2-ethylisonicotinoyl)-4-piperidinyl]ethyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7081819
• LogD (pH = 7.4): -0.28376436
• Log P: 1.6365733
• 摩尔折射率: 102.7293 cm^3
• 极化性: 39.56549 Å^3
• 极化表面积: 39.68 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: 0.45
• LOG S: -2.1
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4