4-methoxy-N-({1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 764329
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: S(=O)(=O)(NCC1CN(CCn2cnnc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)CCn1cnnc1
• InChI: InChI=1S/C17H25N5O3S/c1-25-16-4-6-17(7-5-16)26(23,24)20-11-15-3-2-8-21(12-15)9-10-22-13-18-19-14-22/h4-7,13-15,20H,2-3,8-12H2,1H3
• InChIKey: BEZOHDJMRXICMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-({1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}methyl)benzenesulfonamide
• 别名: 4-methoxy-N-({1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.453915
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2758157
• LogD (pH = 7.4): -0.52159244
• Log P: 0.120720245
• 摩尔折射率: 101.9028 cm^3
• 极化性: 39.136242 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.28
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7