N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)propane-2-sulfonamide

• ChemBase编号: 543067
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: S(=O)(=O)(NCC1CCN(Cc2ncc(cc2)CC)CC1)C(C)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)CNS(=O)(=O)C(C)C
• InChI: InChI=1S/C17H29N3O2S/c1-4-15-5-6-17(18-11-15)13-20-9-7-16(8-10-20)12-19-23(21,22)14(2)3/h5-6,11,14,16,19H,4,7-10,12-13H2,1-3H3
• InChIKey: HDMZAYWVJLRKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)propane-2-sulfonamide
• IUPAC传统名: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)propane-2-sulfonamide
• 别名: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)propane-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.527727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25664
• LogD (pH = 7.4): 1.6434951
• Log P: 1.7998575
• 摩尔折射率: 94.2234 cm^3
• 极化性: 37.55477 Å^3
• 极化表面积: 62.3 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -0.84
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6