4-(2-methyl-1H-imidazol-1-yl)-1-(morpholine-4-sulfonyl)piperidine-4-carboxylic acid

• ChemBase编号: 673770
• 分子式: C14H22N4O5S
• 平均质量: 358.41328
• 单一同位素质量: 358.13109082
• SMILES: S(=O)(=O)(N1CCC(n2c(ncc2)C)(C(=O)O)CC1)N1CCOCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)N1CCOCC1)n1ccnc1C
• InChI: InChI=1S/C14H22N4O5S/c1-12-15-4-7-18(12)14(13(19)20)2-5-16(6-3-14)24(21,22)17-8-10-23-11-9-17/h4,7H,2-3,5-6,8-11H2,1H3,(H,19,20)
• InChIKey: GOPVOLLGEGRTKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-(morpholine-4-sulfonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-(morpholine-4-sulfonyl)piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-(morpholin-4-ylsulfonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4695146
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8768141
• LogD (pH = 7.4): -3.2189918
• Log P: -2.8665307
• 摩尔折射率: 85.4405 cm^3
• 极化性: 34.083557 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.36
• LOG S: -0.71
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 2