3-hydroxy-1-(2-methoxyethyl)-3-(pyrrolidin-1-ylmethyl)piperidin-2-one

• ChemBase编号: 456209
• 分子式: C13H24N2O3
• 平均质量: 256.34126
• 单一同位素质量: 256.17869264
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CCCC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCCC1
• InChI: InChI=1S/C13H24N2O3/c1-18-10-9-15-8-4-5-13(17,12(15)16)11-14-6-2-3-7-14/h17H,2-11H2,1H3
• InChIKey: RCQNZZKWMGYKPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-(pyrrolidin-1-ylmethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-(pyrrolidin-1-ylmethyl)piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-(1-pyrrolidinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.451727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.723195
• LogD (pH = 7.4): -2.4670968
• Log P: -0.32900608
• 摩尔折射率: 69.8161 cm^3
• 极化性: 27.285583 Å^3
• 极化表面积: 53.01 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: 0.87
• LOG S: -0.28
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4