N-(2-methoxyethyl)-3-({1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 375978
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: c1(cc(c(cc1C)C)C)CN1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C25H34N2O3/c1-18-14-20(3)22(15-19(18)2)17-27-11-8-23(9-12-27)30-24-7-5-6-21(16-24)25(28)26-10-13-29-4/h5-7,14-16,23H,8-13,17H2,1-4H3,(H,26,28)
• InChIKey: JJQRRCUVIYSICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-({1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-3-({1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: N-(2-methoxyethyl)-3-{[1-(2,4,5-trimethylbenzyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.569981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0298295
• LogD (pH = 7.4): 2.6952262
• Log P: 4.134459
• 摩尔折射率: 122.7271 cm^3
• 极化性: 46.7875 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.25
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7