4-methoxy-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)piperidine-1-sulfonamide

• ChemBase编号: 602262
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N1CCC(CC1)OC)NCc1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C19H27N3O3S/c1-25-15-8-10-22(11-9-15)26(23,24)20-13-14-6-7-19-17(12-14)16-4-2-3-5-18(16)21-19/h6-7,12,15,20-21H,2-5,8-11,13H2,1H3
• InChIKey: NAPSRRFHXVGCSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)piperidine-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)piperidine-1-sulfonamide
• 别名: 4-methoxy-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)piperidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.919508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6804917
• LogD (pH = 7.4): 1.680377
• Log P: 1.6804934
• 摩尔折射率: 103.22 cm^3
• 极化性: 41.69185 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.81
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 3