3-chloro-N-(2-methoxyethyl)-4-{[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 575213
• 分子式: C22H33ClN2O3
• 平均质量: 408.96202
• 单一同位素质量: 408.21797061
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1)C(CCC(=C)C)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(CCC(=C)C)C
• InChI: InChI=1S/C22H33ClN2O3/c1-16(2)5-6-17(3)25-12-9-19(10-13-25)28-21-8-7-18(15-20(21)23)22(26)24-11-14-27-4/h7-8,15,17,19H,1,5-6,9-14H2,2-4H3,(H,24,26)
• InChIKey: QETBXBZYEDQIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-{[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-{[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-4-{[1-(1,4-dimethyl-4-penten-1-yl)-4-piperidinyl]oxy}-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.659845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22015722
• LogD (pH = 7.4): 1.5263001
• Log P: 3.5981822
• 摩尔折射率: 115.0152 cm^3
• 极化性: 44.59599 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.17
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9