N-({1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 864462
• 分子式: C17H23N3O3S3
• 平均质量: 413.57782
• 单一同位素质量: 413.09015461
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)Cc2sc(nc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)Cc1sc(nc1C)C
• InChI: InChI=1S/C17H23N3O3S3/c1-12-15(25-13(2)19-12)9-16(21)20-7-3-5-14(11-20)10-18-26(22,23)17-6-4-8-24-17/h4,6,8,14,18H,3,5,7,9-11H2,1-2H3
• InChIKey: DOVNUVBDYQKQNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3831818
• LogD (pH = 7.4): 1.3701948
• Log P: 1.3852555
• 摩尔折射率: 102.5664 cm^3
• 极化性: 40.496716 Å^3
• 极化表面积: 79.37 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: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.42
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5