ethyl 4-({[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}amino)piperidine-1-carboxylate

• ChemBase编号: 635342
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(c2c(CNC3CCN(C(=O)OCC)CC3)cccn2)CC(O)CCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1cccnc1N1CCCC(C1)O
• InChI: InChI=1S/C19H30N4O3/c1-2-26-19(25)22-11-7-16(8-12-22)21-13-15-5-3-9-20-18(15)23-10-4-6-17(24)14-23/h3,5,9,16-17,21,24H,2,4,6-8,10-14H2,1H3
• InChIKey: DGOCDQXDMUYPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-({[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.869815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1052241
• LogD (pH = 7.4): -0.6841692
• Log P: 1.0216857
• 摩尔折射率: 101.4892 cm^3
• 极化性: 38.950867 Å^3
• 极化表面积: 77.93 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: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -4.07
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 4