1-(1-methanesulfonylpyrrolidine-2-carbonyl)-4-(2-methylphenoxy)piperidine

• ChemBase编号: 362436
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(N1C(C(=O)N2CCC(Oc3c(C)cccc3)CC2)CCC1)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C18H26N2O4S/c1-14-6-3-4-8-17(14)24-15-9-12-19(13-10-15)18(21)16-7-5-11-20(16)25(2,22)23/h3-4,6,8,15-16H,5,7,9-13H2,1-2H3
• InChIKey: SARTWLYPAQMZLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methanesulfonylpyrrolidine-2-carbonyl)-4-(2-methylphenoxy)piperidine
• IUPAC传统名: 1-(1-methanesulfonylpyrrolidine-2-carbonyl)-4-(2-methylphenoxy)piperidine
• 别名: 4-(2-methylphenoxy)-1-[1-(methylsulfonyl)prolyl]piperidine

理论计算性质

JChem

• Acid pKa: 18.594532
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8138818
• LogD (pH = 7.4): 0.8138818
• Log P: 0.8138818
• 摩尔折射率: 95.8722 cm^3
• 极化性: 38.122593 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: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.58
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3