1-{3-[3-(2-chlorophenoxy)azetidine-1-carbonyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 787758
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: N1(C(=O)C2CN(C(=O)CC)CCC2)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C18H23ClN2O3/c1-2-17(22)20-9-5-6-13(10-20)18(23)21-11-14(12-21)24-16-8-4-3-7-15(16)19/h3-4,7-8,13-14H,2,5-6,9-12H2,1H3
• InChIKey: OEZZVOMAQCDCFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(2-chlorophenoxy)azetidine-1-carbonyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{3-[3-(2-chlorophenoxy)azetidine-1-carbonyl]piperidin-1-yl}propan-1-one
• 别名: 3-{[3-(2-chlorophenoxy)-1-azetidinyl]carbonyl}-1-propionylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1233635
• LogD (pH = 7.4): 2.1233637
• Log P: 2.1233637
• 摩尔折射率: 91.7879 cm^3
• 极化性: 35.98494 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.59
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4