N-({1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 721510
• 分子式: C18H26N2O3S2
• 平均质量: 382.54064
• 单一同位素质量: 382.1384847
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)CC2=CCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)CC1=CCCCC1
• InChI: InChI=1S/C18H26N2O3S2/c21-17(12-15-6-2-1-3-7-15)20-10-4-8-16(14-20)13-19-25(22,23)18-9-5-11-24-18/h5-6,9,11,16,19H,1-4,7-8,10,12-14H2
• InChIKey: KSQBOXFVXUVMSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({1-[2-(1-cyclohexen-1-yl)acetyl]-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): 2.4015784
• LogD (pH = 7.4): 2.3867357
• Log P: 2.4017727
• 摩尔折射率: 100.4471 cm^3
• 极化性: 39.61011 Å^3
• 极化表面积: 66.48 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: 2.48
• LOG S: -4.43
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5