4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 577912
• 分子式: C16H27ClN4O
• 平均质量: 326.86478
• 单一同位素质量: 326.18733918
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(OCCC1)CN1CCCCC1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C16H27ClN4O/c1-13-16(17)15(19-18-13)12-21-8-5-9-22-14(11-21)10-20-6-3-2-4-7-20/h14H,2-12H2,1H3,(H,18,19)
• InChIKey: SJMHEKSMRLTUNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• Acid pKa: 13.743332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.755858
• LogD (pH = 7.4): -0.10950143
• Log P: 1.6444795
• 摩尔折射率: 91.3331 cm^3
• 极化性: 35.19095 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 3.23
• LOG S: -3.33
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4