1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]-4-phenylazepane

• ChemBase编号: 382424
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-25-14-16-26(17-15-25)22-10-9-21(18-24-22)23(28)27-12-5-8-20(11-13-27)19-6-3-2-4-7-19/h2-4,6-7,9-10,18,20H,5,8,11-17H2,1H3
• InChIKey: XPOUMCADEJUKLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]-4-phenylazepane
• IUPAC传统名: 1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]-4-phenylazepane
• 别名: 1-{[6-(4-methyl-1-piperazinyl)-3-pyridinyl]carbonyl}-4-phenylazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4068855
• LogD (pH = 7.4): 3.0114455
• Log P: 3.3189447
• 摩尔折射率: 114.9517 cm^3
• 极化性: 43.328564 Å^3
• 极化表面积: 39.68 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: 2.6
• LOG S: -4.23
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3