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

• ChemBase编号: 749521
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: N1(CC(Cc2c(C)cccc2)(CO)CCC1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)(CO)Cc1ccccc1C
• InChI: InChI=1S/C23H31NO3/c1-19-5-2-3-6-21(19)15-23(18-26)11-4-12-24(17-23)16-20-7-9-22(10-8-20)27-14-13-25/h2-3,5-10,25-26H,4,11-18H2,1H3
• InChIKey: KPMLBXKAPNZOAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.779767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39981884
• LogD (pH = 7.4): 2.0836458
• Log P: 3.471232
• 摩尔折射率: 109.8798 cm^3
• 极化性: 42.745564 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: 3.13
• LOG S: -2.44
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8