3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase编号: 559402
• 分子式: C22H32ClN5O2
• 平均质量: 433.97478
• 单一同位素质量: 433.22445297
• SMILES: c1(nnc([nH]1)C)C(NC(=O)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)CC(C)(C)C)C(=O)NC(c1nnc([nH]1)C)C
• InChI: InChI=1S/C22H32ClN5O2/c1-14(20-25-15(2)26-27-20)24-21(29)16-6-7-19(18(23)12-16)30-17-8-10-28(11-9-17)13-22(3,4)5/h6-7,12,14,17H,8-11,13H2,1-5H3,(H,24,29)(H,25,26,27)
• InChIKey: SBUYMQUQWZLYJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.289851
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7218214
• LogD (pH = 7.4): 0.7882121
• Log P: 2.3312092
• 摩尔折射率: 120.9397 cm^3
• 极化性: 45.92973 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 2.78
• LOG S: -5.53
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7