3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[2-(pyrazin-2-yl)ethyl]benzamide

• ChemBase编号: 318220
• 分子式: C19H23ClN4O4S
• 平均质量: 438.92832
• 单一同位素质量: 438.11285392
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCc3nccnc3)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCCc1cnccn1
• InChI: InChI=1S/C19H23ClN4O4S/c1-29(26,27)24-10-5-16(6-11-24)28-18-3-2-14(12-17(18)20)19(25)23-7-4-15-13-21-8-9-22-15/h2-3,8-9,12-13,16H,4-7,10-11H2,1H3,(H,23,25)
• InChIKey: ILKNDJGYRGFHBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.686298
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14971684
• LogD (pH = 7.4): -0.14971232
• Log P: -0.14971225
• 摩尔折射率: 109.1004 cm^3
• 极化性: 42.948784 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.58
• LOG S: -5.06
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 6