3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase编号: 645382
• 分子式: C18H21ClN4O4S
• 平均质量: 424.90174
• 单一同位素质量: 424.09720385
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCc3ncncc3)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCc1ccncn1
• InChI: InChI=1S/C18H21ClN4O4S/c1-28(25,26)23-8-5-15(6-9-23)27-17-3-2-13(10-16(17)19)18(24)21-11-14-4-7-20-12-22-14/h2-4,7,10,12,15H,5-6,8-9,11H2,1H3,(H,21,24)
• InChIKey: XJJDBEOJDBLTFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.487152
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12508638
• LogD (pH = 7.4): 0.12510918
• Log P: 0.12510951
• 摩尔折射率: 105.3791 cm^3
• 极化性: 41.123096 Å^3
• 极化表面积: 101.49 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: 0.45
• LOG S: -4.63
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5