N-{[1-(adamantane-1-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 556501
• 分子式: C21H30N2O3S2
• 平均质量: 422.6045
• 单一同位素质量: 422.16978483
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)C23CC4CC(C2)CC(C3)C4)CCC1
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C21H30N2O3S2/c24-20(21-10-16-7-17(11-21)9-18(8-16)12-21)23-5-1-3-15(14-23)13-22-28(25,26)19-4-2-6-27-19/h2,4,6,15-18,22H,1,3,5,7-14H2
• InChIKey: RIPIBHDSMBNBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(adamantane-1-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(adamantane-1-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-{[1-(1-adamantylcarbonyl)-3-piperidinyl]methyl}-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.108104
• LogD (pH = 7.4): 3.0933325
• Log P: 3.1083705
• 摩尔折射率: 109.5644 cm^3
• 极化性: 43.922188 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.21
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4