3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(3-methoxyphenyl)ethyl]benzamide

• ChemBase编号: 579154
• 分子式: C26H36N2O3
• 平均质量: 424.57564
• 单一同位素质量: 424.27259302
• SMILES: C(=O)(c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C26H36N2O3/c1-26(2,3)19-28-15-12-22(13-16-28)31-24-10-6-8-21(18-24)25(29)27-14-11-20-7-5-9-23(17-20)30-4/h5-10,17-18,22H,11-16,19H2,1-4H3,(H,27,29)
• InChIKey: DIGJNNGGPCJMIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(3-methoxyphenyl)ethyl]benzamide
• IUPAC传统名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(3-methoxyphenyl)ethyl]benzamide
• 别名: 3-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[2-(3-methoxyphenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.597243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0920389
• LogD (pH = 7.4): 2.5605888
• Log P: 4.394464
• 摩尔折射率: 125.9205 cm^3
• 极化性: 48.851166 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.82
• LOG S: -5.6
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8