4-methoxy-N-{[1-(3-methylbut-2-enoyl)piperidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 388010
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(NCC1CN(C(=O)C=C(C)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)C=C(C)C
• InChI: InChI=1S/C18H26N2O4S/c1-14(2)11-18(21)20-10-4-5-15(13-20)12-19-25(22,23)17-8-6-16(24-3)7-9-17/h6-9,11,15,19H,4-5,10,12-13H2,1-3H3
• InChIKey: SECXEOVINOSVNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{[1-(3-methylbut-2-enoyl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-{[1-(3-methylbut-2-enoyl)piperidin-3-yl]methyl}benzenesulfonamide
• 别名: 4-methoxy-N-{[1-(3-methyl-2-butenoyl)-3-piperidinyl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.787423
• LogD (pH = 7.4): 1.7870879
• Log P: 1.7874286
• 摩尔折射率: 98.6205 cm^3
• 极化性: 38.6322 Å^3
• 极化表面积: 75.71 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: 2.75
• LOG S: -4.17
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4