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

• ChemBase编号: 611869
• 分子式: C23H35N5O4
• 平均质量: 445.5551
• 单一同位素质量: 445.26890463
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C23H35N5O4/c1-2-32-22(30)10-12-25-23(31)28-13-5-6-19(18-28)8-9-21(29)27-16-14-26(15-17-27)20-7-3-4-11-24-20/h3-4,7,11,19H,2,5-6,8-10,12-18H2,1H3,(H,25,31)
• InChIKey: KWEOBMRIXCKOKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.182179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19752263
• LogD (pH = 7.4): 1.0226251
• Log P: 1.0645614
• 摩尔折射率: 121.9362 cm^3
• 极化性: 46.623924 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -5.85
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 7