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

• ChemBase编号: 539338
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)C2CN(C(=O)COC)CCC2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C19H26N2O4/c1-14-5-3-7-16(9-14)25-17-11-21(12-17)19(23)15-6-4-8-20(10-15)18(22)13-24-2/h3,5,7,9,15,17H,4,6,8,10-13H2,1-2H3
• InChIKey: LHXZUGCYPHEPDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{3-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{3-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-3-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}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): 1.1580828
• LogD (pH = 7.4): 1.158083
• Log P: 1.158083
• 摩尔折射率: 93.8508 cm^3
• 极化性: 36.54294 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.89
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5