2-hydroxy-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 584120
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CO)CC2)CCC1)N1CCCC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H29N3O3/c21-13-16(22)18-10-5-15(6-11-18)20-9-3-4-14(12-20)17(23)19-7-1-2-8-19/h14-15,21H,1-13H2
• InChIKey: SPEOGDXRDNWPOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-hydroxy-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 2-oxo-2-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]ethanol

理论计算性质

JChem

• Acid pKa: 13.632849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.480242
• LogD (pH = 7.4): -3.185949
• Log P: -1.098153
• 摩尔折射率: 88.7971 cm^3
• 极化性: 34.442432 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.88
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3