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

• ChemBase编号: 345184
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C18H25N3O3/c1-13-3-2-4-15(9-13)24-16-10-21(11-16)18(23)14-5-7-20(8-6-14)12-17(19)22/h2-4,9,14,16H,5-8,10-12H2,1H3,(H2,19,22)
• InChIKey: TWICXYOCAGRBOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[3-(3-methylphenoxy)-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): -1.1103241
• LogD (pH = 7.4): 0.39622167
• Log P: 0.62044346
• 摩尔折射率: 91.187 cm^3
• 极化性: 35.522957 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: 0.76
• LOG S: -2.27
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5