1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 764292
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCc2ccc(cc2)O)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C20H30N2O3/c23-15-18-11-17(12-21-9-1-2-10-21)13-22(14-18)20(25)8-5-16-3-6-19(24)7-4-16/h3-4,6-7,17-18,23-24H,1-2,5,8-15H2/t17-,18-/m1/s1
• InChIKey: GEDZFCOOFIKSNM-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-{3-[(3R*,5R*)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.232858
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0955977
• LogD (pH = 7.4): -0.8372956
• Log P: 0.57125473
• 摩尔折射率: 99.5759 cm^3
• 极化性: 38.609303 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.89
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6