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

• ChemBase编号: 385799
• 分子式: C23H36ClN3O3
• 平均质量: 438.00324
• 单一同位素质量: 437.24451971
• SMILES: N1(C2CCN(CC2)C(C)C)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C23H36ClN3O3/c1-17(2)26-11-6-19(7-12-26)27-13-8-20(9-14-27)30-22-5-4-18(16-21(22)24)23(28)25-10-15-29-3/h4-5,16-17,19-20H,6-15H2,1-3H3,(H,25,28)
• InChIKey: UZXLVYNPBVTYKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.659849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8685057
• LogD (pH = 7.4): -0.30263296
• Log P: 2.2739553
• 摩尔折射率: 122.4142 cm^3
• 极化性: 47.481876 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: 2.27
• LOG S: -4.11
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6