3-(cyclopropylmethyl)-1-(2-methyl-5-sulfamoylbenzoyl)piperidine-3-carboxylic acid

• ChemBase编号: 607743
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C(=O)O)(CC3CC3)CCC2)c(cc1)C)N
• Canonical SMILES: OC(=O)C1(CCCN(C1)C(=O)c1cc(ccc1C)S(=O)(=O)N)CC1CC1
• InChI: InChI=1S/C18H24N2O5S/c1-12-3-6-14(26(19,24)25)9-15(12)16(21)20-8-2-7-18(11-20,17(22)23)10-13-4-5-13/h3,6,9,13H,2,4-5,7-8,10-11H2,1H3,(H,22,23)(H2,19,24,25)
• InChIKey: PGINYUKJQTYOLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(2-methyl-5-sulfamoylbenzoyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(2-methyl-5-sulfamoylbenzoyl)piperidine-3-carboxylic acid
• 别名: 1-[5-(aminosulfonyl)-2-methylbenzoyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5879982
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.018804498
• LogD (pH = 7.4): -1.4596678
• Log P: 1.8881533
• 摩尔折射率: 96.8062 cm^3
• 极化性: 37.762 Å^3
• 极化表面积: 117.77 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: 2
• Log P: 0.88
• LOG S: -2.73
• 极化表面积: 117.77 Å^2
• 可自由旋转的化学键: 5