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

• ChemBase编号: 739126
• 分子式: C20H30ClN3O3
• 平均质量: 395.9235
• 单一同位素质量: 395.19756952
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1)C1CCNCC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CCNCC1
• InChI: InChI=1S/C20H30ClN3O3/c1-26-13-10-23-20(25)15-2-3-19(18(21)14-15)27-17-6-11-24(12-7-17)16-4-8-22-9-5-16/h2-3,14,16-17,22H,4-13H2,1H3,(H,23,25)
• InChIKey: IQNFPAYQWCUDLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-{[1-(piperidin-4-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-{[1-(piperidin-4-yl)piperidin-4-yl]oxy}benzamide
• 别名: 4-(1,4'-bipiperidin-4-yloxy)-3-chloro-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.659862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1962543
• LogD (pH = 7.4): -2.0231476
• Log P: 1.1175244
• 摩尔折射率: 107.9521 cm^3
• 极化性: 41.96803 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.14
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7