N-({1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 613355
• 分子式: C14H20N6O3S2
• 平均质量: 384.477
• 单一同位素质量: 384.10383053
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)CCn2nnnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)CCn1cnnn1
• InChI: InChI=1S/C14H20N6O3S2/c21-13(5-7-20-11-15-17-18-20)19-6-1-3-12(10-19)9-16-25(22,23)14-4-2-8-24-14/h2,4,8,11-12,16H,1,3,5-7,9-10H2
• InChIKey: AKLDGMBRJVXGKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({1-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({1-[3-(1H-tetrazol-1-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.798524
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20389168
• LogD (pH = 7.4): -0.218735
• Log P: -0.20369802
• 摩尔折射率: 105.4947 cm^3
• 极化性: 36.18958 Å^3
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.57
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 6