ethyl 2-[(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidine-1-carbonyl)amino]acetate

• ChemBase编号: 863135
• 分子式: C22H33N5O4
• 平均质量: 431.52852
• 单一同位素质量: 431.25325456
• SMILES: C(=O)(N1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H33N5O4/c1-2-31-21(29)16-24-22(30)27-11-5-6-18(17-27)8-9-20(28)26-14-12-25(13-15-26)19-7-3-4-10-23-19/h3-4,7,10,18H,2,5-6,8-9,11-17H2,1H3,(H,24,30)
• InChIKey: OSCJXGSUTUROQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidine-1-carbonyl)amino]acetate
• IUPAC传统名: ethyl 2-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidine-1-carbonylamino)acetate
• 别名: ethyl N-[(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)carbonyl]glycinate

理论计算性质

JChem

• Acid pKa: 14.77473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.03948992
• LogD (pH = 7.4): 0.7856124
• Log P: 0.82754856
• 摩尔折射率: 117.2368 cm^3
• 极化性: 44.789955 Å^3
• 极化表面积: 95.08 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: 0.55
• LOG S: -5.55
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 6