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

• ChemBase编号: 524950
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)C2CN(CC(=O)N)CCC2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C19H27N3O3/c1-2-14-5-3-7-16(9-14)25-17-11-22(12-17)19(24)15-6-4-8-21(10-15)13-18(20)23/h3,5,7,9,15,17H,2,4,6,8,10-13H2,1H3,(H2,20,23)
• InChIKey: NAXXQORIYWARKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.970176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8647925
• LogD (pH = 7.4): 0.8092223
• Log P: 1.2209196
• 摩尔折射率: 95.634 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: 1.5
• LOG S: -3.0
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6