4-[(4-methoxypiperidin-1-yl)sulfonyl]piperazine-2-carboxylic acid

• ChemBase编号: 508699
• 分子式: C11H21N3O5S
• 平均质量: 307.36654
• 单一同位素质量: 307.12019179
• SMILES: S(=O)(=O)(N1CC(C(=O)O)NCC1)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1CCNC(C1)C(=O)O
• InChI: InChI=1S/C11H21N3O5S/c1-19-9-2-5-13(6-3-9)20(17,18)14-7-4-12-10(8-14)11(15)16/h9-10,12H,2-8H2,1H3,(H,15,16)
• InChIKey: MJRNVOFGDQOZQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxypiperidin-1-yl)sulfonyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-(4-methoxypiperidin-1-ylsulfonyl)piperazine-2-carboxylic acid
• 别名: 4-[(4-methoxypiperidin-1-yl)sulfonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3005184
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.429494
• LogD (pH = 7.4): -4.751291
• Log P: -4.4236116
• 摩尔折射率: 71.4892 cm^3
• 极化性: 29.266575 Å^3
• 极化表面积: 99.18 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: 2
• Log P: -2.27
• LOG S: -2.88
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2