2-[(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}phenyl)formamido]-N-methylacetamide

• ChemBase编号: 523197
• 分子式: C20H30ClN3O3
• 平均质量: 395.9235
• 单一同位素质量: 395.19756952
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCC(=O)NC
• Canonical SMILES: CNC(=O)CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C20H30ClN3O3/c1-20(2,3)13-24-9-7-15(8-10-24)27-17-6-5-14(11-16(17)21)19(26)23-12-18(25)22-4/h5-6,11,15H,7-10,12-13H2,1-4H3,(H,22,25)(H,23,26)
• InChIKey: ZSWLYKXAZYFSMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}phenyl)formamido]-N-methylacetamide
• IUPAC传统名: 2-[(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}phenyl)formamido]-N-methylacetamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(methylamino)-2-oxoethyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.915544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2370045
• LogD (pH = 7.4): 0.27286887
• Log P: 2.0377624
• 摩尔折射率: 107.698 cm^3
• 极化性: 41.69257 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.15
• LOG S: -4.78
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7