{4-[(4-methoxyphenyl)methyl]-1-(thiolan-3-yl)piperidin-4-yl}methanol

• ChemBase编号: 495040
• 分子式: C18H27NO2S
• 平均质量: 321.47748
• 单一同位素质量: 321.17625011
• SMILES: N1(CCC(Cc2ccc(cc2)OC)(CC1)CO)C1CCSC1
• Canonical SMILES: OCC1(CCN(CC1)C1CSCC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C18H27NO2S/c1-21-17-4-2-15(3-5-17)12-18(14-20)7-9-19(10-8-18)16-6-11-22-13-16/h2-5,16,20H,6-14H2,1H3
• InChIKey: XCFOOGHGRQFVHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-methoxyphenyl)methyl]-1-(thiolan-3-yl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-methoxyphenyl)methyl]-1-(thiolan-3-yl)piperidin-4-yl}methanol
• 别名: [4-(4-methoxybenzyl)-1-(tetrahydro-3-thienyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94836766
• LogD (pH = 7.4): 0.42288545
• Log P: 2.404325
• 摩尔折射率: 93.8294 cm^3
• 极化性: 36.778652 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.64
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4