4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 820538
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(C(=O)N2CC(OCCC2)CN2CCCCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCOC(C1)CN1CCCCC1)C
• InChI: InChI=1S/C19H32N4O2/c1-3-8-23-15-18(16(2)20-23)19(24)22-11-7-12-25-17(14-22)13-21-9-5-4-6-10-21/h15,17H,3-14H2,1-2H3
• InChIKey: XJRMMEHQXRBQIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(3-methyl-1-propylpyrazole-4-carbonyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-(1-piperidinylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3800832
• LogD (pH = 7.4): 0.37434334
• Log P: 1.4800358
• 摩尔折射率: 111.4685 cm^3
• 极化性: 38.20493 Å^3
• 极化表面积: 50.6 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: 1.47
• LOG S: -3.0
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5