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

• ChemBase编号: 745067
• 分子式: C19H25ClN4O4S
• 平均质量: 440.9442
• 单一同位素质量: 440.12850398
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCc3n(ccn3)CC)cc2)Cl)CC1)C
• Canonical SMILES: CCn1ccnc1CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H25ClN4O4S/c1-3-23-11-8-21-18(23)13-22-19(25)14-4-5-17(16(20)12-14)28-15-6-9-24(10-7-15)29(2,26)27/h4-5,8,11-12,15H,3,6-7,9-10,13H2,1-2H3,(H,22,25)
• InChIKey: YJIASLNNBKKGRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.595402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0350904
• LogD (pH = 7.4): 0.4854559
• Log P: 0.50232846
• 摩尔折射率: 111.1641 cm^3
• 极化性: 43.317196 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: 1.28
• LOG S: -5.25
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5