3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(2-methoxyethyl)-N-(propan-2-yl)benzamide

• ChemBase编号: 726617
• 分子式: C19H29ClN2O5S
• 平均质量: 432.96196
• 单一同位素质量: 432.14857072
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N(C(C)C)CCOC)cc2)Cl)CC1)C
• Canonical SMILES: COCCN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C(C)C
• InChI: InChI=1S/C19H29ClN2O5S/c1-14(2)22(11-12-26-3)19(23)15-5-6-18(17(20)13-15)27-16-7-9-21(10-8-16)28(4,24)25/h5-6,13-14,16H,7-12H2,1-4H3
• InChIKey: HONRGCPJWMLZJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(2-methoxyethyl)-N-(propan-2-yl)benzamide
• IUPAC传统名: 3-chloro-N-isopropyl-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide
• 别名: 3-chloro-N-isopropyl-N-(2-methoxyethyl)-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1927583
• LogD (pH = 7.4): 1.1927584
• Log P: 1.1927584
• 摩尔折射率: 109.732 cm^3
• 极化性: 43.19422 Å^3
• 极化表面积: 76.15 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: 6
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.33
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5