{3-[(4-fluorophenyl)methyl]-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 820478
• 分子式: C19H24FNOS
• 平均质量: 333.4633632
• 单一同位素质量: 333.15626361
• SMILES: s1c(ccc1C)CN1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(s1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H24FNOS/c1-15-3-8-18(23-15)12-21-10-2-9-19(13-21,14-22)11-16-4-6-17(20)7-5-16/h3-8,22H,2,9-14H2,1H3
• InChIKey: VJCRZIHTZXJEHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}methanol
• 别名: {3-(4-fluorobenzyl)-1-[(5-methyl-2-thienyl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060436
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2354852
• LogD (pH = 7.4): 2.7497485
• Log P: 4.507028
• 摩尔折射率: 94.2457 cm^3
• 极化性: 36.05624 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.93
• LOG S: -3.7
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5