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

• ChemBase编号: 437428
• 分子式: C22H34ClN3O3
• 平均质量: 423.97666
• 单一同位素质量: 423.22886964
• SMILES: N1(C2CCN(CC2)CC)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CCN(CC1)CC
• InChI: InChI=1S/C22H34ClN3O3/c1-3-25-11-6-18(7-12-25)26-13-8-19(9-14-26)29-21-5-4-17(16-20(21)23)22(27)24-10-15-28-2/h4-5,16,18-19H,3,6-15H2,1-2H3,(H,24,27)
• InChIKey: BOVWYNGANXYWMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.659847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.247226
• LogD (pH = 7.4): -0.5966749
• Log P: 1.8573803
• 摩尔折射率: 117.9954 cm^3
• 极化性: 45.643288 Å^3
• 极化表面积: 54.04 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: 2.3
• LOG S: -3.76
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6