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

• ChemBase编号: 436337
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)C2CN(C(=O)COC)CCC2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CC(C1)Oc1cccc(c1)CC
• InChI: InChI=1S/C20H28N2O4/c1-3-15-6-4-8-17(10-15)26-18-12-22(13-18)20(24)16-7-5-9-21(11-16)19(23)14-25-2/h4,6,8,10,16,18H,3,5,7,9,11-14H2,1-2H3
• InChIKey: BCIUZCQTJSROQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}-2-methoxyethanone
• 别名: 3-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-1-(methoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6026515
• LogD (pH = 7.4): 1.6026517
• Log P: 1.6026517
• 摩尔折射率: 98.4518 cm^3
• 极化性: 38.378517 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 1.89
• LOG S: -3.44
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6