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

• ChemBase编号: 672121
• 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(Cc3ncccc3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H26ClN3O3/c1-27-13-10-24-21(26)16-5-6-20(19(22)14-16)28-18-7-11-25(12-8-18)15-17-4-2-3-9-23-17/h2-6,9,14,18H,7-8,10-13,15H2,1H3,(H,24,26)
• InChIKey: MLAVLKKXEYEUJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6598425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4865662
• LogD (pH = 7.4): 1.8956097
• Log P: 2.062039
• 摩尔折射率: 109.7292 cm^3
• 极化性: 42.49428 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: -4.38
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7