ethyl 4-{1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 794520
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C20H32N4O3/c1-4-27-20(26)24-10-8-23(9-11-24)17-6-5-7-22(13-17)14-18-16(3)19(25)15(2)12-21-18/h12,17H,4-11,13-14H2,1-3H3,(H,21,25)
• InChIKey: SLEHIOYLVSADPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.8379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.00722
• LogD (pH = 7.4): 0.7614031
• Log P: 1.463084
• 摩尔折射率: 107.344 cm^3
• 极化性: 41.065563 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.7
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 5