1-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 734870
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)CCc2ccncc2)C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)CCc1ccncc1
• InChI: InChI=1S/C21H26N2O2/c24-20-6-3-4-18(16-20)7-9-19-5-1-2-15-23(19)21(25)10-8-17-11-13-22-14-12-17/h3-4,6,11-14,16,19,24H,1-2,5,7-10,15H2
• InChIKey: SHOUFCKWWHLEPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 3-(2-{1-[3-(4-pyridinyl)propanoyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.465665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.425958
• LogD (pH = 7.4): 3.537134
• Log P: 3.5425708
• 摩尔折射率: 99.187 cm^3
• 极化性: 38.524532 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -2.55
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6