3-chloro-N-(1,4-dioxan-2-ylmethyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 618328
• 分子式: C18H25ClN2O6S
• 平均质量: 432.9189
• 单一同位素质量: 432.11218521
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCC3OCCOC3)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCC1OCCOC1
• InChI: InChI=1S/C18H25ClN2O6S/c1-28(23,24)21-6-4-14(5-7-21)27-17-3-2-13(10-16(17)19)18(22)20-11-15-12-25-8-9-26-15/h2-3,10,14-15H,4-9,11-12H2,1H3,(H,20,22)
• InChIKey: SJBXLGKTWLTOFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.654576
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.03696576
• LogD (pH = 7.4): 0.036965948
• Log P: 0.036965974
• 摩尔折射率: 104.4126 cm^3
• 极化性: 41.397903 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.66
• LOG S: -4.08
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 5