N-tert-butyl-5-chloro-2-{[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 515043
• 分子式: C21H27ClN2O2S
• 平均质量: 406.96928
• 单一同位素质量: 406.14817679
• SMILES: c1(C(=O)NC(C)(C)C)c(OC2CCN(Cc3cscc3)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NC(C)(C)C)OC1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C21H27ClN2O2S/c1-21(2,3)23-20(25)18-12-16(22)4-5-19(18)26-17-6-9-24(10-7-17)13-15-8-11-27-14-15/h4-5,8,11-12,14,17H,6-7,9-10,13H2,1-3H3,(H,23,25)
• InChIKey: KOHZHFYMZVEJHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-5-chloro-2-{[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-tert-butyl-5-chloro-2-{[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-(tert-butyl)-5-chloro-2-{[1-(3-thienylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 13.936645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4963379
• LogD (pH = 7.4): 3.2694237
• Log P: 4.0796165
• 摩尔折射率: 112.2762 cm^3
• 极化性: 43.161392 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: 4.57
• LOG S: -5.22
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6