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

• ChemBase编号: 517581
• 分子式: C20H30ClN3O3
• 平均质量: 395.9235
• 单一同位素质量: 395.19756952
• SMILES: N1(C(=O)C(C)C)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C(C)C)C
• InChI: InChI=1S/C20H30ClN3O3/c1-14(2)20(26)24-10-7-16(8-11-24)27-18-6-5-15(13-17(18)21)19(25)22-9-12-23(3)4/h5-6,13-14,16H,7-12H2,1-4H3,(H,22,25)
• InChIKey: AIUSQZSGTAPERS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(2-methylpropanoyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(2-methylpropanoyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-isobutyrylpiperidin-4-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.673978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87797654
• LogD (pH = 7.4): 0.8706003
• Log P: 2.0098026
• 摩尔折射率: 108.2439 cm^3
• 极化性: 41.692635 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.26
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7