2-(3-{[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 338165
• 分子式: C22H29NO3
• 平均质量: 355.47056
• 单一同位素质量: 355.21474379
• SMILES: N1(CC(Cc2ccccc2)(CO)CCC1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)(CO)Cc1ccccc1
• InChI: InChI=1S/C22H29NO3/c24-12-13-26-21-9-4-8-20(14-21)16-23-11-5-10-22(17-23,18-25)15-19-6-2-1-3-7-19/h1-4,6-9,14,24-25H,5,10-13,15-18H2
• InChIKey: XCSUTNLAZPCXGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[3-benzyl-3-(hydroxymethyl)-1-piperidinyl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 14.779774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12686981
• LogD (pH = 7.4): 1.5499152
• Log P: 2.9578106
• 摩尔折射率: 104.8386 cm^3
• 极化性: 40.980003 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: 2.68
• LOG S: -2.73
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8