4-[4-({3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol

• ChemBase编号: 353755
• 分子式: C24H28FNO2
• 平均质量: 381.4830232
• 单一同位素质量: 381.21040736
• SMILES: N1(CC(Cc2ccc(F)cc2)(CO)CCC1)Cc1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)(CO)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H28FNO2/c25-23-11-9-21(10-12-23)16-24(19-28)13-3-14-26(18-24)17-22-7-5-20(6-8-22)4-1-2-15-27/h5-12,27-28H,2-3,13-19H2
• InChIKey: WTJCSMZUGDPTTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol
• IUPAC传统名: 4-[4-({3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol
• 别名: 4-(4-{[3-(4-fluorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]methyl}phenyl)-3-butyn-1-ol

理论计算性质

JChem

• Acid pKa: 14.94948
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.85269564
• LogD (pH = 7.4): 2.5261228
• Log P: 3.9434412
• 摩尔折射率: 109.5023 cm^3
• 极化性: 42.518654 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.22
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 8