2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]thiophene-3-sulfonamide

• ChemBase编号: 533203
• 分子式: C14H21N3O3S2
• 平均质量: 343.46484
• 单一同位素质量: 343.10243355
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C14H21N3O3S2/c1-10-4-2-3-6-17(10)11-8-16(9-11)14(18)13-12(5-7-21-13)22(15,19)20/h5,7,10-11H,2-4,6,8-9H2,1H3,(H2,15,19,20)
• InChIKey: QQEDTDCYCKVRBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]thiophene-3-sulfonamide
• IUPAC传统名: 2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]thiophene-3-sulfonamide
• 别名: 2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}thiophene-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.994482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52754265
• LogD (pH = 7.4): 0.81406957
• Log P: 0.9639782
• 摩尔折射率: 86.2587 cm^3
• 极化性: 33.862316 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.19
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3