3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(oxan-4-yl)benzamide

• ChemBase编号: 463126
• 分子式: C22H33ClN2O3
• 平均质量: 408.96202
• 单一同位素质量: 408.21797061
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NC1CCOCC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)CC(C)(C)C)C(=O)NC1CCOCC1
• InChI: InChI=1S/C22H33ClN2O3/c1-22(2,3)15-25-10-6-18(7-11-25)28-20-5-4-16(14-19(20)23)21(26)24-17-8-12-27-13-9-17/h4-5,14,17-18H,6-13,15H2,1-3H3,(H,24,26)
• InChIKey: DOKIITFCVSACPX-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-(oxan-4-yl)benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(oxan-4-yl)benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-(tetrahydro-2H-pyran-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.786676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17060205
• LogD (pH = 7.4): 1.33918
• Log P: 3.1042318
• 摩尔折射率: 113.37 cm^3
• 极化性: 44.11463 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.59
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6