{4-[(3-methoxyphenyl)methyl]-1-[(E)-2-phenylethenesulfonyl]piperidin-4-yl}methanol

• ChemBase编号: 622187
• 分子式: C22H27NO4S
• 平均质量: 401.51908
• 单一同位素质量: 401.16607935
• SMILES: S(=O)(=O)(N1CCC(Cc2cc(OC)ccc2)(CC1)CO)/C=C/c1ccccc1
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)/C=C/c1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H27NO4S/c1-27-21-9-5-8-20(16-21)17-22(18-24)11-13-23(14-12-22)28(25,26)15-10-19-6-3-2-4-7-19/h2-10,15-16,24H,11-14,17-18H2,1H3/b15-10+
• InChIKey: JBCBNCBJFWTACQ-XNTDXEJSSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-methoxyphenyl)methyl]-1-[(E)-2-phenylethenesulfonyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-methoxyphenyl)methyl]-1-[(E)-2-phenylethenesulfonyl]piperidin-4-yl}methanol
• 别名: (4-(3-methoxybenzyl)-1-{[(E)-2-phenylvinyl]sulfonyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.094824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8249521
• LogD (pH = 7.4): 2.8249521
• Log P: 2.8249521
• 摩尔折射率: 111.8854 cm^3
• 极化性: 43.9657 Å^3
• 极化表面积: 66.84 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: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.32
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5