4-[2-methyl-2-(piperidin-1-yl)propyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 426298
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1(nccc1)CC1OCCCN(CC(N2CCCCC2)(C)C)C1
• Canonical SMILES: CC(N1CCCCC1)(CN1CCCOC(C1)Cn1cccn1)C
• InChI: InChI=1S/C18H32N4O/c1-18(2,21-10-4-3-5-11-21)16-20-9-7-13-23-17(14-20)15-22-12-6-8-19-22/h6,8,12,17H,3-5,7,9-11,13-16H2,1-2H3
• InChIKey: LHLRBHZPBKTEFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-2-(piperidin-1-yl)propyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[2-methyl-2-(piperidin-1-yl)propyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-(2-methyl-2-piperidin-1-ylpropyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1924264
• LogD (pH = 7.4): -0.5875394
• Log P: 1.8871391
• 摩尔折射率: 105.8087 cm^3
• 极化性: 36.968693 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.27
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5