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

• ChemBase编号: 628524
• 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)NCCc3nc[nH]c3)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCCc1nc[nH]c1
• InChI: InChI=1S/C18H23ClN4O4S/c1-28(25,26)23-8-5-15(6-9-23)27-17-3-2-13(10-16(17)19)18(24)21-7-4-14-11-20-12-22-14/h2-3,10-12,15H,4-9H2,1H3,(H,20,22)(H,21,24)
• InChIKey: XTIZNIHMLVRBGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.64
• LOG S: -5.1
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 106.369 cm^3
• 极化性: 41.567276 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.090769
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6219361
• LogD (pH = 7.4): 0.1151361
• Log P: 0.16716258