1-ethyl-4-(2-{4-[(4-methoxypiperidin-1-yl)methyl]phenoxy}ethyl)piperazine

• ChemBase编号: 694941
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(Cc2ccc(cc2)OCCN2CCN(CC2)CC)CCC(CC1)OC
• Canonical SMILES: CCN1CCN(CC1)CCOc1ccc(cc1)CN1CCC(CC1)OC
• InChI: InChI=1S/C21H35N3O2/c1-3-22-12-14-23(15-13-22)16-17-26-21-6-4-19(5-7-21)18-24-10-8-20(25-2)9-11-24/h4-7,20H,3,8-18H2,1-2H3
• InChIKey: LGKMJKXTLOKMNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8942702
• LogD (pH = 7.4): -0.41800633
• Log P: 1.9407295
• 摩尔折射率: 108.3572 cm^3
• 极化性: 42.452084 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.08
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 8