1-(4-methoxyphenyl)-4-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 704261
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C23H30N4O2/c1-18-5-3-7-22(24-18)23(28)27-12-4-6-20(17-27)26-15-13-25(14-16-26)19-8-10-21(29-2)11-9-19/h3,5,7-11,20H,4,6,12-17H2,1-2H3
• InChIKey: QNJVKRWROMTWGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-4-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(4-methoxyphenyl)-4-{1-[(6-methyl-2-pyridinyl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7156674
• LogD (pH = 7.4): 2.3214176
• Log P: 2.6355639
• 摩尔折射率: 115.2345 cm^3
• 极化性: 43.92707 Å^3
• 极化表面积: 48.91 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: 1.94
• LOG S: -3.58
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3