3-chloro-4-({1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

• ChemBase编号: 855008
• 分子式: C23H35ClN2O4
• 平均质量: 438.988
• 单一同位素质量: 438.22853529
• SMILES: C(=O)(c1cc(c(OC2CCN(CC3CC(OCC3)(C)C)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C23H35ClN2O4/c1-23(2)15-17(8-12-29-23)16-26-10-6-19(7-11-26)30-21-5-4-18(14-20(21)24)22(27)25-9-13-28-3/h4-5,14,17,19H,6-13,15-16H2,1-3H3,(H,25,27)
• InChIKey: RBDRSSKWIYFRBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-chloro-4-({1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• 别名: 3-chloro-4-({1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-piperidinyl}oxy)-N-(2-methoxyethyl)benzamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.92
• LOG S: -4.96
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.7979586
• LogD (pH = 7.4): 0.4697849
• Log P: 2.5927048
• 摩尔折射率: 120.1462 cm^3
• 极化性: 46.661915 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.659846
• 质子受体: 5
• 质子供体: 1