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

• ChemBase编号: 519793
• 分子式: C23H31ClN4O2
• 平均质量: 430.97084
• 单一同位素质量: 430.21355393
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C23H31ClN4O2/c1-16-12-26-18(13-25-16)14-27-22(29)17-5-6-21(20(24)11-17)30-19-7-9-28(10-8-19)15-23(2,3)4/h5-6,11-13,19H,7-10,14-15H2,1-4H3,(H,27,29)
• InChIKey: LBIYEKAEFQHBER-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-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[(5-methyl-2-pyrazinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.485185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6297993
• LogD (pH = 7.4): 0.8800436
• Log P: 2.645016
• 摩尔折射率: 119.2626 cm^3
• 极化性: 46.346504 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 3.44
• LOG S: -5.52
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7