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

• ChemBase编号: 450681
• 分子式: C24H33NO3
• 平均质量: 383.52372
• 单一同位素质量: 383.24604392
• SMILES: N1(Cc2cc(OCCO)ccc2)CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)(CO)CCCc1ccccc1
• InChI: InChI=1S/C24H33NO3/c26-16-17-28-23-10-4-8-22(18-23)19-25-14-12-24(20-27,13-15-25)11-5-9-21-6-2-1-3-7-21/h1-4,6-8,10,18,26-27H,5,9,11-17,19-20H2
• InChIKey: DWQCSJUIKDYQTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.802925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.68454075
• LogD (pH = 7.4): 2.3975222
• Log P: 3.6910405
• 摩尔折射率: 114.1946 cm^3
• 极化性: 44.669605 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: 3.74
• LOG S: -3.77
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 10