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

• ChemBase编号: 720341
• 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)Oc1c(OC)cccc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CC(C1)Oc1ccccc1OC
• InChI: InChI=1S/C19H26N2O5/c1-24-13-18(22)20-9-5-6-14(10-20)19(23)21-11-15(12-21)26-17-8-4-3-7-16(17)25-2/h3-4,7-8,14-15H,5-6,9-13H2,1-2H3
• InChIKey: PPHNEWRVXNYTGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{3-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{3-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-3-{[3-(2-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: 37.32305 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: 0.72
• LOG S: -2.46
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6