2-{4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 583665
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C19H27N3O3/c1-13-4-3-5-14(2)18(13)25-16-10-22(11-16)19(24)15-6-8-21(9-7-15)12-17(20)23/h3-5,15-16H,6-12H2,1-2H3,(H2,20,23)
• InChIKey: WVQQMGSFKAZUAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.049284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59690267
• LogD (pH = 7.4): 0.90964305
• Log P: 1.1338649
• 摩尔折射率: 96.2282 cm^3
• 极化性: 37.286858 Å^3
• 极化表面积: 75.87 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: 1
• Log P: 1.22
• LOG S: -2.76
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5