[1-(1-benzothiophen-2-ylmethyl)-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 740113
• 分子式: C22H23F2NOS
• 平均质量: 387.4859264
• 单一同位素质量: 387.1468418
• SMILES: c1(sc2c(c1)cccc2)CN1CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc2c(s1)cccc2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H23F2NOS/c23-18-7-6-17(20(24)11-18)12-22(15-26)8-3-9-25(14-22)13-19-10-16-4-1-2-5-21(16)27-19/h1-2,4-7,10-11,26H,3,8-9,12-15H2
• InChIKey: IYBAOLQNPSBWHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-benzothiophen-2-ylmethyl)-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(1-benzothiophen-2-ylmethyl)-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-(1-benzothien-2-ylmethyl)-3-(2,4-difluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060294
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0503
• LogD (pH = 7.4): 3.745066
• Log P: 5.099452
• 摩尔折射率: 105.6401 cm^3
• 极化性: 41.457775 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.95
• LOG S: -4.29
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5