1-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 313545
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C17H21N3O3S/c1-14(21)17(15-6-4-3-5-7-15)8-10-20(11-9-17)24(22,23)16-12-19(2)13-18-16/h3-7,12-13H,8-11H2,1-2H3
• InChIKey: IPTONLUPASTQJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-[1-(1-methylimidazol-4-ylsulfonyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.934858
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8181072
• LogD (pH = 7.4): 1.8188374
• Log P: 1.8188467
• 摩尔折射率: 92.7033 cm^3
• 极化性: 36.04201 Å^3
• 极化表面积: 72.27 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: 1.06
• LOG S: -2.64
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 3