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

• ChemBase编号: 708160
• 分子式: C20H24Cl2N2O3S
• 平均质量: 443.38716
• 单一同位素质量: 442.088469
• SMILES: s1c(ccc1CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1)Cl
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C20H24Cl2N2O3S/c1-26-11-8-23-20(25)14-2-4-18(17(21)12-14)27-15-6-9-24(10-7-15)13-16-3-5-19(22)28-16/h2-5,12,15H,6-11,13H2,1H3,(H,23,25)
• InChIKey: CYQWDLMNJVUEAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6598425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0470762
• LogD (pH = 7.4): 3.610553
• Log P: 3.8811615
• 摩尔折射率: 113.2629 cm^3
• 极化性: 44.030624 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.61
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7