[4-(oxan-2-ylmethyl)-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methanol

• ChemBase编号: 388610
• 分子式: C18H31N3O4S
• 平均质量: 385.52144
• 单一同位素质量: 385.20352749
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CCC(CC2OCCCC2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1c(C)nn(c1C)C)CC1CCCCO1
• InChI: InChI=1S/C18H31N3O4S/c1-14-17(15(2)20(3)19-14)26(23,24)21-9-7-18(13-22,8-10-21)12-16-6-4-5-11-25-16/h16,22H,4-13H2,1-3H3
• InChIKey: IHHQKUKJVZQVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(oxan-2-ylmethyl)-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methanol
• IUPAC传统名: [4-(oxan-2-ylmethyl)-1-(trimethylpyrazol-4-ylsulfonyl)piperidin-4-yl]methanol
• 别名: {4-(tetrahydro-2H-pyran-2-ylmethyl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.101168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5030982
• LogD (pH = 7.4): 0.5032295
• Log P: 0.5032312
• 摩尔折射率: 112.6874 cm^3
• 极化性: 39.7212 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.87
• LOG S: -3.54
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4