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

• ChemBase编号: 348500
• 分子式: C22H35ClN2O4
• 平均质量: 426.9773
• 单一同位素质量: 426.22853529
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCC(O)COCC
• Canonical SMILES: CCOCC(CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)O
• InChI: InChI=1S/C22H35ClN2O4/c1-5-28-14-17(26)13-24-21(27)16-6-7-20(19(23)12-16)29-18-8-10-25(11-9-18)15-22(2,3)4/h6-7,12,17-18,26H,5,8-11,13-15H2,1-4H3,(H,24,27)
• InChIKey: GRUYDEODRINIIX-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-(3-ethoxy-2-hydroxypropyl)benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(3-ethoxy-2-hydroxypropyl)benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-(3-ethoxy-2-hydroxypropyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.983646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.45230824
• LogD (pH = 7.4): 1.0574493
• Log P: 2.8225431
• 摩尔折射率: 116.6491 cm^3
• 极化性: 45.47554 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.74
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8