2-methoxy-1-{4-methyl-2-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 342681
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C1(N(C(=O)COC)CCN(C1)C)C(=O)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: COCC(=O)N1CCN(CC1C(=O)N1CC(C1)Oc1cccc(c1)C)C
• InChI: InChI=1S/C19H27N3O4/c1-14-5-4-6-15(9-14)26-16-10-21(11-16)19(24)17-12-20(2)7-8-22(17)18(23)13-25-3/h4-6,9,16-17H,7-8,10-13H2,1-3H3
• InChIKey: YYMDHNWXMSEHDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-methyl-2-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-methyl-2-[3-(3-methylphenoxy)azetidine-1-carbonyl]piperazin-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-4-methyl-2-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}piperazine

理论计算性质

JChem

• 摩尔折射率: 97.5029 cm^3
• 极化性: 38.072163 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.69287
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.95245975
• LogD (pH = 7.4): 0.34555805
• Log P: 0.4661241

Provided by Chembridge

• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.77