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

• ChemBase编号: 678123
• 分子式: C18H23ClN4O4S
• 平均质量: 426.91762
• 单一同位素质量: 426.11285392
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCn3nccc3)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCCn1cccn1
• InChI: InChI=1S/C18H23ClN4O4S/c1-28(25,26)23-10-5-15(6-11-23)27-17-4-3-14(13-16(17)19)18(24)20-8-12-22-9-2-7-21-22/h2-4,7,9,13,15H,5-6,8,10-12H2,1H3,(H,20,24)
• InChIKey: IETIVZOOFNSALQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.668879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47212294
• LogD (pH = 7.4): 0.4722541
• Log P: 0.4722558
• 摩尔折射率: 117.6168 cm^3
• 极化性: 41.562187 Å^3
• 极化表面积: 93.53 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: 1.31
• LOG S: -5.24
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6