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

• ChemBase编号: 581689
• 分子式: C21H30ClN3O3
• 平均质量: 407.9342
• 单一同位素质量: 407.19756952
• SMILES: C(=O)(N1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1)C=C(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C=C(C)C)C
• InChI: InChI=1S/C21H30ClN3O3/c1-15(2)13-20(26)25-10-7-17(8-11-25)28-19-6-5-16(14-18(19)22)21(27)23-9-12-24(3)4/h5-6,13-14,17H,7-12H2,1-4H3,(H,23,27)
• InChIKey: FLRQXRYZAIQZFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(3-methyl-2-butenoyl)-4-piperidinyl]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): -0.7352101
• LogD (pH = 7.4): 1.0133674
• Log P: 2.1525698
• 摩尔折射率: 113.6457 cm^3
• 极化性: 43.28442 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: 3.02
• LOG S: -4.96
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6