{4-[(4-methoxyphenyl)methyl]-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}methanol

• ChemBase编号: 598662
• 分子式: C20H29N3O4S
• 平均质量: 407.52696
• 单一同位素质量: 407.18787742
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: COc1ccc(cc1)CC1(CO)CCN(CC1)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H29N3O4S/c1-15-19(16(2)22(3)21-15)28(25,26)23-11-9-20(14-24,10-12-23)13-17-5-7-18(27-4)8-6-17/h5-8,24H,9-14H2,1-4H3
• InChIKey: YKNYPGAJMZLEJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-methoxyphenyl)methyl]-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-methoxyphenyl)methyl]-1-(trimethylpyrazol-4-ylsulfonyl)piperidin-4-yl}methanol
• 别名: {4-(4-methoxybenzyl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3626498
• LogD (pH = 7.4): 1.3627812
• Log P: 1.3627828
• 摩尔折射率: 120.7535 cm^3
• 极化性: 42.555393 Å^3
• 极化表面积: 84.66 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: 7
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.54
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4