2-methoxy-1-{3-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 613699
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: N1(C(=O)C2CN(C(=O)COC)CCC2)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CC(C1)Oc1cccc(c1)OC
• InChI: InChI=1S/C19H26N2O5/c1-24-13-18(22)20-8-4-5-14(10-20)19(23)21-11-17(12-21)26-16-7-3-6-15(9-16)25-2/h3,6-7,9,14,17H,4-5,8,10-13H2,1-2H3
• InChIKey: IBKOTGBIACEJFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{3-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{3-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-3-{[3-(3-methoxyphenoxy)-1-azetidinyl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4869902
• LogD (pH = 7.4): 0.48699036
• Log P: 0.48699036
• 摩尔折射率: 95.2728 cm^3
• 极化性: 37.321583 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.44
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6