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

• ChemBase编号: 563540
• 分子式: C21H32ClN3O3
• 平均质量: 409.95008
• 单一同位素质量: 409.21321958
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C21H32ClN3O3/c1-15(26)23-9-10-24-20(27)16-5-6-19(18(22)13-16)28-17-7-11-25(12-8-17)14-21(2,3)4/h5-6,13,17H,7-12,14H2,1-4H3,(H,23,26)(H,24,27)
• InChIKey: WGPJAFDZYYDGTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}phenyl)formamido]ethyl}acetamide
• IUPAC传统名: N-{2-[(3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}phenyl)formamido]ethyl}acetamide
• 别名: N-[2-(acetylamino)ethyl]-3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• LogD (pH = 5.5): -1.1099591
• LogD (pH = 7.4): 0.39977622
• Log P: 2.1649086
• 摩尔折射率: 112.2881 cm^3
• 极化性: 43.529102 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.130006
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 2.83
• LOG S: -3.98
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2