3-ethyl-1-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)piperidine-3-carboxylic acid

• ChemBase编号: 668490
• 分子式: C16H26N2O5S
• 平均质量: 358.45304
• 单一同位素质量: 358.15624294
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN1CC(C(=O)O)(CCC1)CC)C)C
• Canonical SMILES: CCC1(CCCN(C1)Cc1ccc(o1)CN(S(=O)(=O)C)C)C(=O)O
• InChI: InChI=1S/C16H26N2O5S/c1-4-16(15(19)20)8-5-9-18(12-16)11-14-7-6-13(23-14)10-17(2)24(3,21)22/h6-7H,4-5,8-12H2,1-3H3,(H,19,20)
• InChIKey: BGUFUWYYGKWMRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-({5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}methyl)piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[(5-{[methyl(methylsulfonyl)amino]methyl}-2-furyl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.712404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9460173
• LogD (pH = 7.4): -1.9457766
• Log P: -1.9421936
• 摩尔折射率: 90.6139 cm^3
• 极化性: 35.990044 Å^3
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -5.13
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 6