2,6-dimethyl-4-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenol

• ChemBase编号: 446328
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: C(=O)(c1c(OC2CCN(Cc3cc(c(c(c3)C)O)C)CC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1cc(C)c(c(c1)C)O)N1CCCCC1
• InChI: InChI=1S/C26H34N2O3/c1-19-16-21(17-20(2)25(19)29)18-27-14-10-22(11-15-27)31-24-9-5-4-8-23(24)26(30)28-12-6-3-7-13-28/h4-5,8-9,16-17,22,29H,3,6-7,10-15,18H2,1-2H3
• InChIKey: ZEUHWJBUCWYDOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2,6-dimethyl-4-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)phenol
• 别名: 2,6-dimethyl-4-({4-[2-(1-piperidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 10.215868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6860486
• LogD (pH = 7.4): 3.4545026
• Log P: 4.3268695
• 摩尔折射率: 125.662 cm^3
• 极化性: 47.89193 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.41
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5