N-tert-butyl-5-chloro-2-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 524201
• 分子式: C21H33ClN2O2
• 平均质量: 380.95192
• 单一同位素质量: 380.22305599
• SMILES: c1(C(=O)NC(C)(C)C)c(OC2CCN(CC(C)(C)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NC(C)(C)C)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C21H33ClN2O2/c1-20(2,3)14-24-11-9-16(10-12-24)26-18-8-7-15(22)13-17(18)19(25)23-21(4,5)6/h7-8,13,16H,9-12,14H2,1-6H3,(H,23,25)
• InChIKey: MVPYBBBFNJJALD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-5-chloro-2-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-tert-butyl-5-chloro-2-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzamide
• 别名: N-(tert-butyl)-5-chloro-2-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 13.936651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9189562
• LogD (pH = 7.4): 2.4242756
• Log P: 4.1970053
• 摩尔折射率: 108.7001 cm^3
• 极化性: 42.275124 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.99
• LOG S: -5.11
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6