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

• ChemBase编号: 465275
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)C2CN(C(=O)C)CCC2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C18H24N2O3/c1-13-5-3-7-16(9-13)23-17-11-20(12-17)18(22)15-6-4-8-19(10-15)14(2)21/h3,5,7,9,15,17H,4,6,8,10-12H2,1-2H3
• InChIKey: DBYCYFSBFWRURL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3322043
• LogD (pH = 7.4): 1.3322046
• Log P: 1.3322046
• 摩尔折射率: 87.3974 cm^3
• 极化性: 33.99421 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.81
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3