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

• ChemBase编号: 602036
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(cn(nc1)CC)CN1CC(OCCC1)CN1CCCCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C17H30N4O/c1-2-21-13-16(11-18-21)12-20-9-6-10-22-17(15-20)14-19-7-4-3-5-8-19/h11,13,17H,2-10,12,14-15H2,1H3
• InChIKey: OZRPXOPKGREJNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(1-ethylpyrazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(piperidin-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): -2.5770156
• LogD (pH = 7.4): -0.29138952
• Log P: 1.4695476
• 摩尔折射率: 102.0239 cm^3
• 极化性: 35.121704 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: 2.21
• LOG S: -2.31
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5