1-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase编号: 688020
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1ncn(c1)C)CCc1ccccc1
• InChI: InChI=1S/C18H23N3O3S/c1-20-13-18(19-14-20)25(23,24)21-11-5-8-16(12-21)17(22)10-9-15-6-3-2-4-7-15/h2-4,6-7,13-14,16H,5,8-12H2,1H3
• InChIKey: XTJPXWQPXSVACX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-(1-methylimidazol-4-ylsulfonyl)piperidin-3-yl]-3-phenylpropan-1-one
• 别名: 1-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.45813
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.563105
• LogD (pH = 7.4): 2.5638351
• Log P: 2.5638444
• 摩尔折射率: 97.2762 cm^3
• 极化性: 37.879967 Å^3
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.77
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 5