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

• ChemBase编号: 743676
• 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)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C19H27N3O3/c1-2-14-4-3-5-16(10-14)25-17-11-22(12-17)19(24)15-6-8-21(9-7-15)13-18(20)23/h3-5,10,15,17H,2,6-9,11-13H2,1H3,(H2,20,23)
• InChIKey: GEEBDTRSDGQLTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[3-(3-ethylphenoxy)-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): -0.66575545
• LogD (pH = 7.4): 0.84079033
• Log P: 1.0650121
• 摩尔折射率: 95.788 cm^3
• 极化性: 37.360447 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.82
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6