2-(3-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 331853
• 分子式: C23H31NO4
• 平均质量: 385.49654
• 单一同位素质量: 385.22530848
• SMILES: N1(Cc2cc(OCCO)ccc2)CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)(CO)CCOc1ccccc1
• InChI: InChI=1S/C23H31NO4/c25-14-16-28-22-8-4-5-20(17-22)18-24-12-9-23(19-26,10-13-24)11-15-27-21-6-2-1-3-7-21/h1-8,17,25-26H,9-16,18-19H2
• InChIKey: WYBFQHMXBJIYNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)-1-piperidinyl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 14.800944
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36358216
• LogD (pH = 7.4): 1.374775
• Log P: 2.5655723
• 摩尔折射率: 111.0862 cm^3
• 极化性: 43.567394 Å^3
• 极化表面积: 62.16 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: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.09
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 10