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

• ChemBase编号: 411871
• 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)NCc3n(ccn3)C)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)NCc1nccn1C
• InChI: InChI=1S/C18H23ClN4O4S/c1-22-10-7-20-17(22)12-21-18(24)13-3-4-16(15(19)11-13)27-14-5-8-23(9-6-14)28(2,25)26/h3-4,7,10-11,14H,5-6,8-9,12H2,1-2H3,(H,21,24)
• InChIKey: FSAQMBZWFPXLJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.59687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40633467
• LogD (pH = 7.4): 0.12762183
• Log P: 0.14552048
• 摩尔折射率: 106.4155 cm^3
• 极化性: 41.489773 Å^3
• 极化表面积: 93.53 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: 0.75
• LOG S: -5.19
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5