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

• ChemBase编号: 318560
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(OCCC1)CN1CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c26-21(18-7-5-17(6-8-18)20-9-10-22-23-20)25-13-4-14-27-19(16-25)15-24-11-2-1-3-12-24/h5-10,19H,1-4,11-16H2,(H,22,23)
• InChIKey: JODAKXMCFCZYNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.15

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.759203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51276094
• LogD (pH = 7.4): 1.2351578
• Log P: 2.3787348
• 摩尔折射率: 107.1526 cm^3
• 极化性: 41.938435 Å^3
• 极化表面积: 61.46 Å^2