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

• ChemBase编号: 573700
• 分子式: C24H33ClN2O4
• 平均质量: 448.98282
• 单一同位素质量: 448.21288523
• SMILES: c1(oc(cc1)C)C(CCN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C24H33ClN2O4/c1-17(22-6-4-18(2)30-22)8-12-27-13-9-20(10-14-27)31-23-7-5-19(16-21(23)25)24(28)26-11-15-29-3/h4-7,16-17,20H,8-15H2,1-3H3,(H,26,28)
• InChIKey: WNXCRUVGHMAYMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-({1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-({1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-(2-methoxyethyl)-4-({1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.659843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4329471
• LogD (pH = 7.4): 2.1598713
• Log P: 3.4003425
• 摩尔折射率: 123.9305 cm^3
• 极化性: 47.478756 Å^3
• 极化表面积: 63.94 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: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -6.24
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 9