4-(4-{[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]methyl}phenyl)but-3-yn-1-ol

• ChemBase编号: 345156
• 分子式: C25H31NO3
• 平均质量: 393.51854
• 单一同位素质量: 393.23039386
• SMILES: N1(CC(CO)(CCOc2ccccc2)CCC1)Cc1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)(CO)CCOc1ccccc1
• InChI: InChI=1S/C25H31NO3/c27-17-5-4-7-22-10-12-23(13-11-22)19-26-16-6-14-25(20-26,21-28)15-18-29-24-8-2-1-3-9-24/h1-3,8-13,27-28H,5-6,14-21H2
• InChIKey: GRUXYELPYKJTLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]methyl}phenyl)but-3-yn-1-ol
• IUPAC传统名: 4-(4-{[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]methyl}phenyl)but-3-yn-1-ol
• 别名: 4-(4-{[3-(hydroxymethyl)-3-(2-phenoxyethyl)-1-piperidinyl]methyl}phenyl)-3-butyn-1-ol

理论计算性质

JChem

• Acid pKa: 14.954763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5472447
• LogD (pH = 7.4): 2.2559853
• Log P: 3.5644083
• 摩尔折射率: 115.3795 cm^3
• 极化性: 45.480453 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.27
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 10