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

• ChemBase编号: 663457
• 分子式: C22H29ClN2O4
• 平均质量: 420.92966
• 单一同位素质量: 420.1815851
• SMILES: c1(oc(cc1)CC)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccc(o1)CC
• InChI: InChI=1S/C22H29ClN2O4/c1-3-17-5-6-19(28-17)15-25-11-8-18(9-12-25)29-21-7-4-16(14-20(21)23)22(26)24-10-13-27-2/h4-7,14,18H,3,8-13,15H2,1-2H3,(H,24,26)
• InChIKey: JPUNGCKWGBQVGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-chloro-4-({1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• 别名: 3-chloro-4-({1-[(5-ethyl-2-furyl)methyl]-4-piperidinyl}oxy)-N-(2-methoxyethyl)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): 0.6091932
• LogD (pH = 7.4): 2.3594124
• Log P: 2.9805696
• 摩尔折射率: 114.4729 cm^3
• 极化性: 43.878204 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.11
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7