1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 446712
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)CC2CCN(CC2)CC)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CC(C1)Oc1ccccc1CC
• InChI: InChI=1S/C20H30N2O2/c1-3-17-7-5-6-8-19(17)24-18-14-22(15-18)20(23)13-16-9-11-21(4-2)12-10-16/h5-8,16,18H,3-4,9-15H2,1-2H3
• InChIKey: MDTWYCRJJLSHKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone
• 别名: 1-ethyl-4-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2850267
• LogD (pH = 7.4): 1.2852286
• Log P: 2.939381
• 摩尔折射率: 97.2049 cm^3
• 极化性: 37.99043 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.83
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6