ethyl 2-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}amino)acetate

• ChemBase编号: 356751
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)NCC(=O)OCC)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)N(Cc1ccncc1)CC
• InChI: InChI=1S/C18H28N4O3/c1-3-21(13-15-7-9-19-10-8-15)16-6-5-11-22(14-16)18(24)20-12-17(23)25-4-2/h7-10,16H,3-6,11-14H2,1-2H3,(H,20,24)
• InChIKey: AAXMWPLHYNKVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}amino)acetate
• IUPAC传统名: ethyl 2-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonylamino}acetate
• 别名: ethyl N-({3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}carbonyl)glycinate

理论计算性质

JChem

• Acid pKa: 14.785365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2505088
• LogD (pH = 7.4): -0.50053716
• Log P: 0.63569736
• 摩尔折射率: 95.8696 cm^3
• 极化性: 37.288353 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.03
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5