2-{3-[(4-methanesulfonamidopiperidin-1-yl)methyl]phenoxy}acetamide

• ChemBase编号: 391246
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S(=O)(=O)(NC1CCN(Cc2cc(OCC(=O)N)ccc2)CC1)C
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C15H23N3O4S/c1-23(20,21)17-13-5-7-18(8-6-13)10-12-3-2-4-14(9-12)22-11-15(16)19/h2-4,9,13,17H,5-8,10-11H2,1H3,(H2,16,19)
• InChIKey: DCBFDQJQZYTUBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-methanesulfonamidopiperidin-1-yl)methyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[(4-methanesulfonamidopiperidin-1-yl)methyl]phenoxy}acetamide
• 别名: 2-[3-({4-[(methylsulfonyl)amino]-1-piperidinyl}methyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 11.532049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0776844
• LogD (pH = 7.4): -1.4244564
• Log P: -1.0469248
• 摩尔折射率: 87.3973 cm^3
• 极化性: 34.937675 Å^3
• 极化表面积: 101.73 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: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.67
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 6