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

• ChemBase编号: 569270
• 分子式: C18H25ClN2O4S
• 平均质量: 400.9201
• 单一同位素质量: 400.12235597
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCC3CCC3)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)NCC1CCC1
• InChI: InChI=1S/C18H25ClN2O4S/c1-26(23,24)21-9-7-15(8-10-21)25-17-6-5-14(11-16(17)19)18(22)20-12-13-3-2-4-13/h5-6,11,13,15H,2-4,7-10,12H2,1H3,(H,20,22)
• InChIKey: FITRSGDKFCAUAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6878395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4678205
• LogD (pH = 7.4): 1.4678208
• Log P: 1.4678208
• 摩尔折射率: 101.1674 cm^3
• 极化性: 39.918545 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.83
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5