2-{4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 388171
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)CC(Cn2nccc2)OCCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C17H27N5O3/c18-16(23)13-20-8-3-14(4-9-20)17(24)21-6-2-10-25-15(11-21)12-22-7-1-5-19-22/h1,5,7,14-15H,2-4,6,8-13H2,(H2,18,23)
• InChIKey: VHJWQVXQIXETGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.977279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0253599
• LogD (pH = 7.4): -1.5186858
• Log P: -1.2944624
• 摩尔折射率: 104.4949 cm^3
• 极化性: 36.144516 Å^3
• 极化表面积: 93.69 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: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.42
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 5