N-[2-(N-methylmethanesulfonamido)ethyl]-2-(3-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 607067
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N(CCNC(=O)CN1CC(c2ccccc2)CCC1)C)C
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H27N3O3S/c1-19(24(2,22)23)12-10-18-17(21)14-20-11-6-9-16(13-20)15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3,(H,18,21)
• InChIKey: XBPRTLZYYPPJDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(N-methylmethanesulfonamido)ethyl]-2-(3-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-[2-(N-methylmethanesulfonamido)ethyl]-2-(3-phenylpiperidin-1-yl)acetamide
• 别名: N-{2-[methyl(methylsulfonyl)amino]ethyl}-2-(3-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.396738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0902417
• LogD (pH = 7.4): -0.36235714
• Log P: 0.17460683
• 摩尔折射率: 95.3915 cm^3
• 极化性: 37.834785 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.62
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6