4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methyl-N-[2-(oxan-2-yl)ethyl]benzamide

• ChemBase编号: 631068
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)N(CCC2OCCCC2)C)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C23H34N2O5/c1-24(13-10-19-5-3-4-16-29-19)23(27)18-6-8-20(9-7-18)30-21-11-14-25(15-12-21)22(26)17-28-2/h6-9,19,21H,3-5,10-17H2,1-2H3
• InChIKey: QWJUMVRPOQTGGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methyl-N-[2-(oxan-2-yl)ethyl]benzamide
• IUPAC传统名: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methyl-N-[2-(oxan-2-yl)ethyl]benzamide
• 别名: 4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1162632
• LogD (pH = 7.4): 1.1162633
• Log P: 1.1162634
• 摩尔折射率: 115.2898 cm^3
• 极化性: 44.462162 Å^3
• 极化表面积: 68.31 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: 1.27
• LOG S: -2.77
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7