[4-(2-phenoxyethyl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 856191
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: N1(Cc2c(OCC=C)cccc2)CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)(CO)CCOc1ccccc1
• InChI: InChI=1S/C24H31NO3/c1-2-17-28-23-11-7-6-8-21(23)19-25-15-12-24(20-26,13-16-25)14-18-27-22-9-4-3-5-10-22/h2-11,26H,1,12-20H2
• InChIKey: RKVLWPQWFUIKJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2-phenoxyethyl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [4-(2-phenoxyethyl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl]methanol
• 别名: [1-[2-(allyloxy)benzyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1830692
• LogD (pH = 7.4): 2.9464989
• Log P: 3.986924
• 摩尔折射率: 113.9566 cm^3
• 极化性: 44.56909 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 4.28
• LOG S: -3.53
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 10