4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(1-methyl-6-oxopiperidin-3-yl)benzamide

• ChemBase编号: 562171
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: N1(C(=O)CCC(NC(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)C1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NC1CCC(=O)N(C1)C
• InChI: InChI=1S/C21H29N3O5/c1-23-13-16(5-8-19(23)25)22-21(27)15-3-6-17(7-4-15)29-18-9-11-24(12-10-18)20(26)14-28-2/h3-4,6-7,16,18H,5,8-14H2,1-2H3,(H,22,27)
• InChIKey: SFZHJSAHWWJSQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(1-methyl-6-oxopiperidin-3-yl)benzamide
• IUPAC传统名: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-(1-methyl-6-oxopiperidin-3-yl)benzamide
• 别名: 4-{[1-(methoxyacetyl)piperidin-4-yl]oxy}-N-(1-methyl-6-oxopiperidin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.138776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49822158
• LogD (pH = 7.4): -0.49822128
• Log P: -0.49822128
• 摩尔折射率: 107.5278 cm^3
• 极化性: 41.331608 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.67
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6