2-(3-hydroxyphenyl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 694675
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H22N2O3/c22-17-6-1-4-15(10-17)11-19(23)21-9-3-7-18(13-21)24-14-16-5-2-8-20-12-16/h1-2,4-6,8,10,12,18,22H,3,7,9,11,13-14H2
• InChIKey: LZWJIYOMLFWZOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxyphenyl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 3-{2-oxo-2-[3-(3-pyridinylmethoxy)-1-piperidinyl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.438069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8130299
• LogD (pH = 7.4): 1.8684655
• Log P: 1.8732281
• 摩尔折射率: 91.6725 cm^3
• 极化性: 35.52474 Å^3
• 极化表面积: 62.66 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: 1.37
• LOG S: -0.87
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5