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

• ChemBase编号: 780522
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)C2CN(C(=O)CC)CCC2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)C1CCCN(C1)C(=O)CC
• InChI: InChI=1S/C20H28N2O3/c1-3-15-7-5-9-17(11-15)25-18-13-22(14-18)20(24)16-8-6-10-21(12-16)19(23)4-2/h5,7,9,11,16,18H,3-4,6,8,10,12-14H2,1-2H3
• InChIKey: ZJHPFGAXHRGVPU-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}propan-1-one
• IUPAC传统名: 1-{3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}propan-1-one
• 别名: 3-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-1-propionylpiperidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.92
• 极化表面积: 49.85 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4773088
• LogD (pH = 7.4): 2.477309
• Log P: 2.477309
• 摩尔折射率: 96.6253 cm^3
• 极化性: 37.671227 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5