[1-(1,4-dioxane-2-carbonyl)piperidin-4-yl]diphenylmethanol

• ChemBase编号: 487707
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: C(=O)(N1CCC(C(c2ccccc2)(c2ccccc2)O)CC1)C1OCCOC1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)C1COCCO1
• InChI: InChI=1S/C23H27NO4/c25-22(21-17-27-15-16-28-21)24-13-11-20(12-14-24)23(26,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,20-21,26H,11-17H2
• InChIKey: BHTSIADYLHFGFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1,4-dioxane-2-carbonyl)piperidin-4-yl]diphenylmethanol
• IUPAC传统名: [1-(1,4-dioxane-2-carbonyl)piperidin-4-yl]diphenylmethanol
• 别名: [1-(1,4-dioxan-2-ylcarbonyl)-4-piperidinyl](diphenyl)methanol

理论计算性质

JChem

• Acid pKa: 13.218453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3088207
• LogD (pH = 7.4): 2.3088202
• Log P: 2.308821
• 摩尔折射率: 107.0608 cm^3
• 极化性: 41.922176 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.35
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4