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

• ChemBase编号: 357788
• 分子式: C24H36ClN3O3
• 平均质量: 450.01394
• 单一同位素质量: 449.24451971
• SMILES: C1(C(C1)(CC)CC)C(=O)N1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C24H36ClN3O3/c1-5-24(6-2)16-19(24)23(30)28-12-9-18(10-13-28)31-21-8-7-17(15-20(21)25)22(29)26-11-14-27(3)4/h7-8,15,18-19H,5-6,9-14,16H2,1-4H3,(H,26,29)
• InChIKey: FXMJYQYHIIROEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[1-(2,2-diethylcyclopropanecarbonyl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-diethylcyclopropanecarbonyl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]benzamide
• 别名: 3-chloro-4-({1-[(2,2-diethylcyclopropyl)carbonyl]-4-piperidinyl}oxy)-N-[2-(dimethylamino)ethyl]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): 0.1344991
• LogD (pH = 7.4): 1.8830779
• Log P: 3.0222805
• 摩尔折射率: 124.6674 cm^3
• 极化性: 48.319004 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.2
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6