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

• ChemBase编号: 747470
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)CCc2cc(O)ccc2)C(CCN2CCCC2)CCCC1
• Canonical SMILES: Oc1cccc(c1)CCC(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C20H30N2O2/c23-19-8-5-6-17(16-19)9-10-20(24)22-14-2-1-7-18(22)11-15-21-12-3-4-13-21/h5-6,8,16,18,23H,1-4,7,9-15H2
• InChIKey: ZLNXVSCQLDVZJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyphenyl)-1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-hydroxyphenyl)-1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 3-{3-oxo-3-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propyl}phenol

理论计算性质

JChem

• Acid pKa: 9.736064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5657061
• LogD (pH = 7.4): 0.8022299
• Log P: 2.1255376
• 摩尔折射率: 97.8008 cm^3
• 极化性: 37.99343 Å^3
• 极化表面积: 43.78 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: 3.01
• LOG S: -3.6
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6