N-(1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1-oxopropan-2-yl)methanesulfonamide

• ChemBase编号: 485156
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S(=O)(=O)(NC(C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1)C)C
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C17H28N4O3S/c1-13(19-25(2,23)24)17(22)20-9-6-15(7-10-20)16-18-8-11-21(16)12-14-4-3-5-14/h8,11,13-15,19H,3-7,9-10,12H2,1-2H3
• InChIKey: YJTBPAFUZBSIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1-oxopropan-2-yl)methanesulfonamide
• IUPAC传统名: N-(1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-1-oxopropan-2-yl)methanesulfonamide
• 别名: N-(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1-methyl-2-oxoethyl)methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.147125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58165824
• LogD (pH = 7.4): 0.06749682
• Log P: 0.098702505
• 摩尔折射率: 95.7891 cm^3
• 极化性: 37.956715 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 0.65
• LOG S: -2.44
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5