3-chloro-N-(2-methoxyethyl)-4-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 820021
• 分子式: C21H26ClN3O3
• 平均质量: 403.90244
• 单一同位素质量: 403.16626939
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3ccncc3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H26ClN3O3/c1-27-13-10-24-21(26)17-2-3-20(19(22)14-17)28-18-6-11-25(12-7-18)15-16-4-8-23-9-5-16/h2-5,8-9,14,18H,6-7,10-13,15H2,1H3,(H,24,26)
• InChIKey: XCQQWRGLYSSVMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-(2-methoxyethyl)-4-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.659843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4167692
• LogD (pH = 7.4): 1.3390888
• Log P: 1.9805669
• 摩尔折射率: 110.2514 cm^3
• 极化性: 42.49321 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 2.09
• LOG S: -4.13
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7