2,3-dimethyl-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 863539
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(N3C(C)CCCC3)C2)cc(c1C)C)N
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C18H27N3O3S/c1-12-8-15(9-17(14(12)3)25(19,23)24)18(22)20-10-16(11-20)21-7-5-4-6-13(21)2/h8-9,13,16H,4-7,10-11H2,1-3H3,(H2,19,23,24)
• InChIKey: HTXGQCFAQQXNIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 2,3-dimethyl-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]benzenesulfonamide
• 别名: 2,3-dimethyl-5-{[3-(2-methyl-1-piperidinyl)-1-azetidinyl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.177726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17348965
• LogD (pH = 7.4): 1.5504553
• Log P: 2.0779395
• 摩尔折射率: 99.4512 cm^3
• 极化性: 38.624264 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: 1.2
• LOG S: -2.89
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3