1-(1-cyclobutanecarbonylpiperidine-4-carbonyl)-4-(6-methylpyridin-2-yl)piperazine

• ChemBase编号: 436718
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(N1CCN(c2nc(ccc2)C)CC1)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C21H30N4O2/c1-16-4-2-7-19(22-16)23-12-14-25(15-13-23)21(27)18-8-10-24(11-9-18)20(26)17-5-3-6-17/h2,4,7,17-18H,3,5-6,8-15H2,1H3
• InChIKey: KCGSMWRJQHXQDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclobutanecarbonylpiperidine-4-carbonyl)-4-(6-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-(1-cyclobutanecarbonylpiperidine-4-carbonyl)-4-(6-methylpyridin-2-yl)piperazine
• 别名: 1-{[1-(cyclobutylcarbonyl)-4-piperidinyl]carbonyl}-4-(6-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09084865
• LogD (pH = 7.4): 1.3958791
• Log P: 1.6013439
• 摩尔折射率: 105.5537 cm^3
• 极化性: 40.195778 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.1
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3