2-(3-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 375237
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S(=O)(=O)(CC1CN(Cc2cc(OCC(=O)N)ccc2)CCC1)C
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C16H24N2O4S/c1-23(20,21)12-14-5-3-7-18(10-14)9-13-4-2-6-15(8-13)22-11-16(17)19/h2,4,6,8,14H,3,5,7,9-12H2,1H3,(H2,17,19)
• InChIKey: HFJZDUKWXIWHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-[3-({3-[(methylsulfonyl)methyl]piperidin-1-yl}methyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.523649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8323606
• LogD (pH = 7.4): -0.5108487
• Log P: -0.38197637
• 摩尔折射率: 89.6029 cm^3
• 极化性: 35.620975 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.73
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 7