1-[3-(3-ethylphenoxy)azetidin-1-yl]-2-[methyl(1-methylpiperidin-4-yl)amino]ethan-1-one

• ChemBase编号: 362807
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CN(C2CCN(CC2)C)C)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)CN(C1CCN(CC1)C)C
• InChI: InChI=1S/C20H31N3O2/c1-4-16-6-5-7-18(12-16)25-19-13-23(14-19)20(24)15-22(3)17-8-10-21(2)11-9-17/h5-7,12,17,19H,4,8-11,13-15H2,1-3H3
• InChIKey: LDOMLTXQUNIJQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-ethylphenoxy)azetidin-1-yl]-2-[methyl(1-methylpiperidin-4-yl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(3-ethylphenoxy)azetidin-1-yl]-2-[methyl(1-methylpiperidin-4-yl)amino]ethanone
• 别名: N-{2-[3-(3-ethylphenoxy)-1-azetidinyl]-2-oxoethyl}-N,1-dimethyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4853275
• LogD (pH = 7.4): -0.11727899
• Log P: 1.8256502
• 摩尔折射率: 101.035 cm^3
• 极化性: 39.51529 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.93
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6