1-(2-{4-[(4,4-dimethylpiperidin-1-yl)methyl]phenoxy}ethyl)-4-ethylpiperazine

• ChemBase编号: 644663
• 分子式: C22H37N3O
• 平均质量: 359.54868
• 单一同位素质量: 359.29366282
• SMILES: N1(Cc2ccc(cc2)OCCN2CCN(CC2)CC)CCC(CC1)(C)C
• Canonical SMILES: CCN1CCN(CC1)CCOc1ccc(cc1)CN1CCC(CC1)(C)C
• InChI: InChI=1S/C22H37N3O/c1-4-23-13-15-24(16-14-23)17-18-26-21-7-5-20(6-8-21)19-25-11-9-22(2,3)10-12-25/h5-8H,4,9-19H2,1-3H3
• InChIKey: MMRRXWLWXDCJEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(4,4-dimethylpiperidin-1-yl)methyl]phenoxy}ethyl)-4-ethylpiperazine
• IUPAC传统名: 1-(2-{4-[(4,4-dimethylpiperidin-1-yl)methyl]phenoxy}ethyl)-4-ethylpiperazine
• 别名: 1-(2-{4-[(4,4-dimethylpiperidin-1-yl)methyl]phenoxy}ethyl)-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7164805
• LogD (pH = 7.4): 0.5281484
• Log P: 3.4169757
• 摩尔折射率: 111.0474 cm^3
• 极化性: 43.63071 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.64
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7