1-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2-(2-methoxyethyl)piperidine

• ChemBase编号: 752679
• 分子式: C21H32N2O5S
• 平均质量: 424.55418
• 单一同位素质量: 424.20319313
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N3C(CCOC)CCCC3)ccc2)CC1)C
• Canonical SMILES: COCCC1CCCCN1C(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C21H32N2O5S/c1-27-15-11-18-7-3-4-12-23(18)21(24)17-6-5-8-20(16-17)28-19-9-13-22(14-10-19)29(2,25)26/h5-6,8,16,18-19H,3-4,7,9-15H2,1-2H3
• InChIKey: MHHZATFZAPCKQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2-(2-methoxyethyl)piperidine
• IUPAC传统名: 1-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2-(2-methoxyethyl)piperidine
• 别名: 2-(2-methoxyethyl)-1-(3-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7854235
• LogD (pH = 7.4): 0.7854237
• Log P: 0.7854237
• 摩尔折射率: 112.4374 cm^3
• 极化性: 44.206432 Å^3
• 极化表面积: 76.15 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: 6
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.21
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5