3-(3-methyl-1H-pyrazol-1-yl)-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase编号: 689903
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C(=O)CCn2nc(cc2)C)CC(OCCC1)CN1CCCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCCCC1)CCn1ccc(n1)C
• InChI: InChI=1S/C18H30N4O2/c1-16-6-11-22(19-16)12-7-18(23)21-10-5-13-24-17(15-21)14-20-8-3-2-4-9-20/h6,11,17H,2-5,7-10,12-15H2,1H3
• InChIKey: HPXWNUDUYDNFRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-pyrazol-1-yl)-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-(3-methylpyrazol-1-yl)-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: 4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-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): -2.2563493
• LogD (pH = 7.4): -0.51278865
• Log P: 0.6581186
• 摩尔折射率: 105.7237 cm^3
• 极化性: 36.65416 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: 1.84
• LOG S: -3.21
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5