1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2-methylpiperidine

• ChemBase编号: 367665
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)N3C(C)CCCC3)cccc2)CC1)C
• Canonical SMILES: CC1CCCCN1C(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H28N2O4S/c1-15-7-5-6-12-21(15)19(22)17-8-3-4-9-18(17)25-16-10-13-20(14-11-16)26(2,23)24/h3-4,8-9,15-16H,5-7,10-14H2,1-2H3
• InChIKey: MCVQNPSFXFLYLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1292473
• LogD (pH = 7.4): 1.1292474
• Log P: 1.1292474
• 摩尔折射率: 101.2771 cm^3
• 极化性: 39.81968 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.41
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3