N-{2-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 730225
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(NCC(=O)N1CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C)CNS(=O)(=O)C
• InChI: InChI=1S/C19H28N2O4S/c1-19(2,3)16-9-7-14(8-10-16)18(23)15-6-5-11-21(13-15)17(22)12-20-26(4,24)25/h7-10,15,20H,5-6,11-13H2,1-4H3
• InChIKey: IYPOTDNBVBYOQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide
• IUPAC传统名: N-{2-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide
• 别名: N-{2-[3-(4-tert-butylbenzoyl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.970274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3351197
• LogD (pH = 7.4): 1.3340994
• Log P: 1.3351328
• 摩尔折射率: 101.3747 cm^3
• 极化性: 40.05509 Å^3
• 极化表面积: 83.55 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: 2.31
• LOG S: -3.95
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 5