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

• ChemBase编号: 865009
• 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)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C18H25N3O3/c1-24-15-4-2-3-14(11-15)16-7-10-21(16)18(23)13-5-8-20(9-6-13)12-17(19)22/h2-4,11,13,16H,5-10,12H2,1H3,(H2,19,22)
• InChIKey: CXNLZYSYUNEBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}piperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.917895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6410333
• LogD (pH = 7.4): -0.13448764
• Log P: 0.08973404
• 摩尔折射率: 91.5348 cm^3
• 极化性: 35.593964 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: 0.46
• LOG S: -2.01
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5