2-{[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl}-5-methoxyphenol

• ChemBase编号: 368992
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: c1(c(cc(cc1)OC)O)CN1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1ccc(cc1O)OC
• InChI: InChI=1S/C23H31NO3/c1-27-21-10-9-20(22(26)16-21)17-24-14-12-23(18-25,13-15-24)11-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,25-26H,5,8,11-15,17-18H2,1H3
• InChIKey: KORYKXOEDOMMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl}-5-methoxyphenol
• IUPAC传统名: 2-{[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl}-5-methoxyphenol
• 别名: 2-{[4-(hydroxymethyl)-4-(3-phenylpropyl)-1-piperidinyl]methyl}-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.241709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85569406
• LogD (pH = 7.4): 2.3810146
• Log P: 3.126605
• 摩尔折射率: 109.8832 cm^3
• 极化性: 42.80947 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 4.08
• LOG S: -3.67
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7