3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 375842
• 分子式: C22H28ClN3O5
• 平均质量: 449.92782
• 单一同位素质量: 449.17174869
• SMILES: c1(C(=O)N2CCC(Oc3c(cc(C(=O)NCCN(C)C)cc3)Cl)CC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C22H28ClN3O5/c1-25(2)13-10-24-21(27)15-4-5-18(17(23)14-15)30-16-8-11-26(12-9-16)22(28)19-6-7-20(29-3)31-19/h4-7,14,16H,8-13H2,1-3H3,(H,24,27)
• InChIKey: WGZHHZLMSFOIII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(5-methoxyfuran-2-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(5-methoxy-2-furoyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.673978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2754575
• LogD (pH = 7.4): 0.47311896
• Log P: 1.6123214
• 摩尔折射率: 117.8204 cm^3
• 极化性: 45.004482 Å^3
• 极化表面积: 84.25 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: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.78
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6